Molecule card · MolClass #4085

58917-91-2

58917-91-2: 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: 4085
InChIKey: RKRCRXHTDCYKOD-UHFFFAOYSA-N
Canonical SMILES: Oc3cc2cccc1ccc5c(c12)c3=C(O)C46(CCCCC56(O4))
Standard InChI: InChI=1S/C20H16O3/c21-14-10-12-5-3-4-11-6-7-13-16(15(11)12)17(14)18(22)20-9-2-1-8-19(13,20)23-20/h3-7,10,21-22H,1-2,8-9H2
Stored Murcko scaffold: O1C23C=c4ccc5cccc6ccc(c4c56)C13CCCC2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.851; 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 · 58917-91-2