Molecule card · MolClass #7941

134109-03-8

134109-03-8: 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: 7941
InChIKey: SCMDZPRUOBLVPI-SJLPKXTDSA-N
Canonical SMILES: OC4C=Cc3c(ccc2c3(cc1ccccc1c2Cl))C4(O)
Standard InChI: InChI=1S/C18H13ClO2/c19-17-11-4-2-1-3-10(11)9-15-12-7-8-16(20)18(21)14(12)6-5-13(15)17/h1-9,16,18,20-21H/t16-,18-/m1/s1
Stored Murcko scaffold: c1ccc2cc3c(ccc4c3C=CCC4)cc2c1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.748 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.581; 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.

Ames Categorization
Dataset #6 · 134109-03-8