Molecule card · MolClass #6998

99026-65-0

99026-65-0: 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: 6998
InChIKey: GXXUKTFRBUDHNA-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1cc(O)c2ccc3cccc4ccc1c2c34
Standard InChI: InChI=1S/C18H13NO2/c1-10(20)19-15-9-16(21)14-8-6-12-4-2-3-11-5-7-13(15)18(14)17(11)12/h2-9,21H,1H3,(H,19,20)
Stored Murcko scaffold: c1cc2ccc3cccc4ccc(c1)c2c34

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.

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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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.994; 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 · 99026-65-0
Ames Categorization
Dataset #6 · 99026-65-0