Molecule card · MolClass #4674
NOCAS_M183
NOCAS_M183: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4674
- InChIKey
- GSCLMSFRWBPUSK-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)O1
- Standard InChI
- InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3
- Stored Murcko scaffold
- O1[CH]CC1
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.
- 1955-45-9#5116
- 57-57-8#6474
- 103436517#25270
- CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O#155990
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 86.089 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.321
- 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_M183
Ames Categorization
Dataset #6 · 36536-46-6