Molecule card · MolClass #4035

99520-59-9

99520-59-9: 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: 4035
InChIKey: XHRPCBBYOGHLOU-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56
Standard InChI: InChI=1S/C22H12O/c23-15-7-9-16-18(11-15)17-8-6-13-5-4-12-2-1-3-14-10-19(16)22(17)21(13)20(12)14/h1-11,23H
Stored Murcko scaffold: c1ccc-2c(c1)-c3ccc4ccc5cccc6cc2c3c4c56

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.598; 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 · 99520-59-9
Ames Categorization
Dataset #6 · 99520-59-9