Molecule card · MolClass #13569

1603402

1603402: 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: 13569
InChIKey: YSWRVWNINOZREA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3C(=O)CCc2c(cc(cc23)N(C)C)c4ccccc4
Standard InChI: InChI=1S/C24H24N2O2/c1-25(2)19-15-22(17-7-5-4-6-8-17)21-13-14-24(27)26(23(21)16-19)18-9-11-20(28-3)12-10-18/h4-12,15-16H,13-14H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)-c2cccc3c2CC[CH]N3c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.547; 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.

Xenopus Actin Polymerization
Dataset #12 · 1603402