Molecule card · MolClass #12327

3652378

3652378: 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: 12327
InChIKey: GWKKJAJKSDNPPD-BJMVGYQFSA-N
Canonical SMILES: COc1ccc(cc1)n2cc(nn2)c3cccc(C=CC(=O)NO)c3
Standard InChI: InChI=1S/C18H16N4O3/c1-25-16-8-6-15(7-9-16)22-12-17(19-21-22)14-4-2-3-13(11-14)5-10-18(23)20-24/h2-12,24H,1H3,(H,20,23)/b10-5+
Stored Murcko scaffold: n1nn(cc1-c2ccccc2)-c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.496; 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 · 3652378