Molecule card · MolClass #12362

3652567

3652567: 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: 12362
InChIKey: VNYVTNNWSQRNOB-JSMSSZDKSA-N
Canonical SMILES: CC(C=CC(=O)NO)=Cc3ccccc3(OCc1ccc(cc1)C2CCNCC2)
Standard InChI: InChI=1S/C24H22N2O3/c1-18(6-11-24(27)26-28)16-22-4-2-3-5-23(22)29-17-19-7-9-20(10-8-19)21-12-14-25-15-13-21/h2-16,28H,17H2,1H3,(H,26,27)/b11-6+,18-16+
Stored Murcko scaffold: n1ccc(cc1)-c2ccc(cc2)COc3ccccc3

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.

3652570#12363

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.801; 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 · 3652567