Molecule card · MolClass #5945

NOCAS_M142

NOCAS_M142: 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: 5945
InChIKey: OALVDEJWUQUDTF-UHFFFAOYSA-N
Canonical SMILES: C=CC(=O)N(CC1CO1)CC2CO2
Standard InChI: InChI=1S/C9H13NO3/c1-2-9(11)10(3-7-5-12-7)4-8-6-13-8/h2,7-8H,1,3-6H2
Stored Murcko scaffold: [N](CC1OC1)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 183.205 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.582; 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_M142
Ames Categorization
Dataset #6 · 87406-72-2