Molecule card · MolClass #4025

NOCAS_M325

NOCAS_M325: 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: 4025
InChIKey: JBHNBFAAUMYESV-UHFFFAOYSA-N
Canonical SMILES: C=CC1CCC2(C)(OC2(C1))
Standard InChI: InChI=1S/C9H14O/c1-3-7-4-5-9(2)8(6-7)10-9/h3,7-8H,1,4-6H2,2H3
Stored Murcko scaffold: O1C2CCCCC12

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.

NOCAS_M224#4306
1195-92-2#5864

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 138.207 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.23; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · NOCAS_M325
Ames Categorization
Dataset #6 · 1195-92-2