Molecule card · MolClass #12995

1443899

1443899: 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: 12995
InChIKey: PGVDUACKRTUDIA-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C5=C(C1)c3c(ccc2ccccc23)NC5(c4ccc(O)c(O)c4))
Standard InChI: InChI=1S/C25H23NO3/c1-25(2)12-17-22-16-6-4-3-5-14(16)7-9-18(22)26-24(23(17)21(29)13-25)15-8-10-19(27)20(28)11-15/h3-11,24,26-28H,12-13H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)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.

1427688#12920
1363179#12923
1336210#12942
1979472#17842
CCOc1cc(ccc1O)C1Nc2ccc3ccccc3c2C2CC(C)(C)CC(=O)C1=2#150928
COC(=O)c1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2#152434
O=C1CCCC2=C1C(Nc1ccc3ccccc3c12)c1ccccc1#153439
CC(C)c1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2#153477
COc1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2#153496

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.981; 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 · 1443899