Molecule card · MolClass #12797

1296763

1296763: 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: 12797
InChIKey: BEHQTJNRAAEDPA-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C(=C(O)C1)C(c2ccc(cc2)Cl)C3C(=O)CC(C)(C)CC3(=O))
Standard InChI: InChI=1S/C23H27ClO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(24)8-6-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,27H,9-12H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C(C2=CCCC[CH]2)C3[CH]CCC[CH]3

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.

1913255#12445
1349561#18037

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.912 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.572; 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 · 1296763