I just saw your question on AskUbuntu and I think you should give Inkscape another try. Converting to PNG and back to SVG really isn't the right way to go about this.
I took a closer look at the SVG files you posted and I think I might have found what's causing the extra whitespace around the image. It looks like MarvinSketch is adding some extra spaces to the functional groups:

Removing these is quite easy:
- Ungroup the diagram by clicking on it and pressing CTRL + SHIFT + G. You might have to do this multiple times depending on how the elements were grouped when the SVG file was created. I had to ungroup your sample file twice.
- Select one of the functional groups with the selection tool (standard mouse pointer, can be activated with F1)
- Press F8 to enter the text editing mode
- Delete the extra spaces
- Repeat the last three steps for each functional group
- Follow the instructions provided in the Q&A you linked to resize the canvas to the image
The image should now be cropped properly:

Of course it would be preferable to instruct MarvinSketch not to add these spaces in the first place. I am not familiar with the application but you might want to look around in the settings and see if there's any way to change this.
Edit
I guess you already found your answer but just for posterity's sake here's what's actually going on behind the scenes.
If you open your SVG file in a text editor you will find the following passage:
<text xml:space="preserve" x="605" y="327" clip-path="url(#clipPath1)" stroke="none">N
</text>
<text xml:space="preserve" x="117" y="608" clip-path="url(#clipPath1)" stroke="none">OH
</text>
The issue lies with the newline after the text value, i.e. N
and OH
, respectively. If you remove the newline like so...:
<text xml:space="preserve" x="605" y="327" clip-path="url(#clipPath1)" stroke="none">N</text>
<text xml:space="preserve" x="117" y="608" clip-path="url(#clipPath1)" stroke="none">OH</text>
...the extra whitespace disappears.