Molecule card · MolClass #12907

1224847

1224847: 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: 12907
InChIKey: RUPSCDQINUIPCI-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C5=C(C1)c3c(ccc2ccccc23)NC5(C4CCCNC4))
Standard InChI: InChI=1S/C24H22N2O/c1-24(2)12-18-21-17-8-4-3-6-15(17)9-10-19(21)26-23(22(18)20(27)13-24)16-7-5-11-25-14-16/h3-11,14,23,26H,12-13H2,1-2H3
Stored Murcko scaffold: n1cccc(c1)C2Nc3ccc4ccccc4c3C5=C2[CH]CCC5

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.

1563075#12902

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.705; 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 · 1224847