I previously asked the same question and I was wondering if this action is possible.
Running this code creates a caffeine molecule:
Molecule[Entity["Chemical", "Caffeine"]]
After I run the code above, would I be able to revert the Molecule into the original Chemical Entity?
I have other examples where I have the molecules, but I can not find out the corresponding Chemical:

If there is a way to find the original Chemical Entity from the Molecule, please let me know. Thank you.