Molecule card · MolClass #5217
40580-89-0
40580-89-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5217
- InChIKey
- HQHACWYQWDKBOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=NN1CCCCCCCCCCCC1
- Standard InChI
- InChI=1S/C12H24N2O/c15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2
- Stored Murcko scaffold
- N1CCCCCCCCCCCC1
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
- 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
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.59
- 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 · 40580-89-0