Molecule card · MolClass #4086

112575-92-5

112575-92-5: 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: 4086
InChIKey: OFEOEMYUJQKIRD-UHFFFAOYSA-N
Canonical SMILES: OC1C=C3c4cc5ccccc5(cc4(c2cccc(C1(O))c23))
Standard InChI: InChI=1S/C20H14O2/c21-18-10-17-16-9-12-5-2-1-4-11(12)8-15(16)13-6-3-7-14(19(13)17)20(18)22/h1-10,18,20-22H
Stored Murcko scaffold: c1ccc2cc3c(cc2c1)-c4cccc5c4C3=CCC5

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: 286.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.469; 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 · 112575-92-5