Molecule card · MolClass #2817
140-31-8
140-31-8: 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
- 2817
- InChIKey
- IMUDHTPIFIBORV-UHFFFAOYSA-N
- Canonical SMILES
- NCCN1CCNCC1
- Standard InChI
- InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2
- Stored Murcko scaffold
- N1CCNCC1
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 00340#276
- 55380-34-2#3061
- 16339-07-4#3097
- 110-85-0#3622
- 140-79-4#3704
- 103-76-4#5107
- 55556-88-2#5481
- 106-58-1#6306
- 109-01-3#6780
- 5632-47-3#6853
- 55556-94-0#6925
- 7209-38-3#7372
- 861004#25846
- 24812862#29136
- 847984#39141
- 857762#47583
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 129.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.309
- 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 · 140-31-8
Ames Categorization
Dataset #6 · 140-31-8