Molecule card · MolClass #5820

112575-91-4

112575-91-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5820
InChIKey: VOEVTZTWLPIXSI-UHFFFAOYSA-N
Canonical SMILES: O=C1C=C3c4cc5ccccc5(cc4(c2cccc(C1(=O))c23))
Standard InChI: InChI=1S/C20H10O2/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/h1-10H
Stored Murcko scaffold: c1ccc2cc3-c4cccc5cccc(-c3cc2c1)c54

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.482; 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 · 112575-91-4
Ames Categorization
Dataset #6 · 112575-91-4