Molecule card · MolClass #4014

62641-69-4

62641-69-4: 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: 4014
InChIKey: FEAIBUITOVTPCD-UHFFFAOYSA-N
Canonical SMILES: Cc3c4ccccc4(cc2c3(ccc1C=CC(O)C(O)c12))
Standard InChI: InChI=1S/C19H16O2/c1-11-14-5-3-2-4-13(14)10-16-15(11)8-6-12-7-9-17(20)19(21)18(12)16/h2-10,17,19-21H,1H3
Stored Murcko scaffold: c1ccc2cc3c(ccc4C=CCCc43)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.

No other molecules currently have this stored scaffold.

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: 276.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.396; 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 · 62641-69-4