Molecule card · MolClass #12531

1425319

1425319: 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: 12531
InChIKey: ICERNUJHEKAYPK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C5NCCCC5(OC(=O)C34(CC2CC(CC(C2)C3)C4))
Standard InChI: InChI=1S/C23H25NO3/c1-26-19-6-4-18(5-7-19)21-20(3-2-8-24-21)27-22(25)23-12-15-9-16(13-23)11-17(10-15)14-23/h2-8,15-17H,9-14H2,1H3
Stored Murcko scaffold: n1cccc(O[CH]C23CC4CC(CC(C4)C2)C3)c1-c5ccccc5

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.

1513417#12825
17403302#51156

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.457; 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 · 1425319