Molecule card · MolClass #6975
9003-39-8
9003-39-8: 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
- 6975
- InChIKey
- WHNWPMSKXPGLAX-UHFFFAOYSA-N
- Canonical SMILES
- C=CN1CCCC1(=O)
- Standard InChI
- InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2
- Stored Murcko scaffold
- [N]1[CH]CCC1
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.
- LOPAC 00328#97
- LOPAC 01109#860
- LOPAC 01142#876
- LOPAC 00220#881
- 872-50-4#2746
- HMDB00805#23951
- 103397964#25277
- 14735645#41731
- 24802782#46827
- 24802787#46838
- 852134#47313
- [IH-].C[N+](C)(C)CC#CCN1CCCC1=O#153691
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 111.142 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.283
- 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 · 9003-39-8
Ames Categorization
Dataset #6 · 9003-39-8