Molecule card · MolClass #12917

1224793

1224793: 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: 12917
InChIKey: KQDWNLHORHYNDL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C4CC(C)c3c(ccc2ccccc23)N4
Standard InChI: InChI=1S/C21H17NO/c1-14-13-20(16-7-10-17(23-2)11-8-16)22-19-12-9-15-5-3-4-6-18(15)21(14)19/h3-13H,1-2H3
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.

1602465#12969
5692-0660#24744
17507737#35056

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 22.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.505; 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 · 1224793