Molecule card · MolClass #5403

NOCAS_M266

NOCAS_M266: 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: 5403
InChIKey: CLHBSQBGFQJMKB-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CCC2CO2
Standard InChI: InChI=1S/C11H14O/c1-9-2-4-10(5-3-9)6-7-11-8-12-11/h2-5,11H,6-8H2,1H3
Stored Murcko scaffold: O1CC1CCc2ccccc2

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: 12.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 162.229 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.51; 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_M266
Ames Categorization
Dataset #6 · 111990-49-9