Molecule card · MolClass #4636

99346-47-1

99346-47-1: 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: 4636
InChIKey: OOAWJGIFGOEOFI-UHFFFAOYSA-N
Canonical SMILES: OC1C=Cc2c3ccc4ccc(O)c5ccc(cc2(C1(O)))c3c45
Standard InChI: InChI=1S/C20H14O3/c21-16-7-3-10-1-4-13-12-6-8-17(22)20(23)15(12)9-11-2-5-14(16)18(10)19(11)13/h1-9,17,20-23H
Stored Murcko scaffold: c1cc2ccc3cc4c(C=CCC4)c5ccc(c1)c2c35

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.145; 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 · 99346-47-1