Molecule card · MolClass #8861
4080-31-3
4080-31-3: 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
- 8861
- InChIKey
- LDLCEGCJYSDJLX-OWOJBTEDSA-N
- Canonical SMILES
- C(C[N+]23(CN1CN(CN(C1)C2)C3))=CCl
- Standard InChI
- InChI=1S/C9H16ClN4/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2H,3-9H2/q+1/b2-1+
- Stored Murcko scaffold
- N12CN3CN(C1)C[NH+](C2)C3
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.
- 845064#27106
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 9.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.703 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.947
- 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.
Ames Categorization
Dataset #6 · 4080-31-3