Molecule card · MolClass #5170

NOCAS_M277

NOCAS_M277: 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: 5170
InChIKey: YWBMNCRJFZGXJY-UHFFFAOYSA-N
Canonical SMILES: OOC2CCCc1ccccc12
Standard InChI: InChI=1S/C10H12O2/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2
Stored Murcko scaffold: c1ccc2c(c1)CCCC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 164.201 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.137; 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_M277
Ames Categorization
Dataset #6 · 771-29-9