Molecule card · MolClass #6447

129833-03-0

129833-03-0: 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: 6447
InChIKey: RYQVPNYYLXBCST-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C3(C)(OC23(C(=O)C=Cc1ccccc12))
Standard InChI: InChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)11-6-4-3-5-10(11)7-8-12(14)16/h3-8H,1-2H3
Stored Murcko scaffold: O1CC12[CH]C=Cc3ccccc32

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 228.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.947; 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.

Toxicity Benchmark
Dataset #5 · 129833-03-0