Molecule card · MolClass #2580

NOCAS_M133

NOCAS_M133: 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: 2580
InChIKey: CUFXMPWHOWYNSO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)OCC2CO2
Standard InChI: InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)11-6-10-7-12-10/h2-5,10H,6-7H2,1H3
Stored Murcko scaffold: O(c1ccccc1)CC2OC2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 164.201 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.011; 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 · NOCAS_M133
Ames Categorization
Dataset #6 · 2186-24-5