Molecule card · MolClass #12969

1602465

1602465: 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: 12969
InChIKey: OAMDITNAPVMNKI-UHFFFAOYSA-N
Canonical SMILES: CC2CC(Nc3ccc1ccccc1c23)c4ccc(O)cc4
Standard InChI: InChI=1S/C20H15NO/c1-13-12-19(15-6-9-16(22)10-7-15)21-18-11-8-14-4-2-3-5-17(14)20(13)18/h2-12,22H,1H3
Stored Murcko scaffold: n1c(ccc2c1ccc3ccccc32)-c4ccccc4

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.

1224793#12917
5692-0660#24744
17507737#35056

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.102; 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 · 1602465