Molecule card · MolClass #12392

3214612

3214612: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 12392
InChIKey: GHBDAMPECKJTBW-VGOFMYFVSA-N
Canonical SMILES: ONC(=O)CCCCCC(=O)NN=Cc1cc(cs1)Br
Standard InChI: InChI=1S/C12H16BrN3O3S/c13-9-6-10(20-8-9)7-14-15-11(17)4-2-1-3-5-12(18)16-19/h6-8,19H,1-5H2,(H,15,17)(H,16,18)/b14-7+
Stored Murcko scaffold: s1cccc1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Articaine hydrochloride#1316
616-44-4#3461
110-02-1#3669
554-14-3#7374
36050-09-6#7818
3311-98-6#9006
1952200#11512
3214992#11768
3214952#12388
3214380#12389
3214990#12390
3214492#12393
1918388#13151
1918550#13191
1919852#15459
1983530#15770
3020563#15939
1947532#17075
1941396#17434
1928388#17724

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.584; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3214612