Molecule card · MolClass #8329
14097-03-1
14097-03-1: 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
- 8329
- InChIKey
- AKIYYDSXDIXEOB-GHVJWSGMSA-N
- Canonical SMILES
- C[N+](C)(C)CCNCCc1ccc(cc1)N=Nc2ccc(cc2Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H25ClN5O2/c1-25(2,3)13-12-21-11-10-15-4-6-16(7-5-15)22-23-19-9-8-17(24(26)27)14-18(19)20/h4-9,14,21H,10-13H2,1-3H3/q+1/b23-22+
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2ccccc2
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.
- olsalazine#1279
- 6257-64-3#2654
- 143922-97-8#2671
- 2832-40-8#2689
- 35077-51-1#2806
- 532-82-1#2892
- 35282-68-9#2902
- 84434-42-4#2906
- 34049-50-8#3098
- 53499-68-6#3405
- 55-80-1#3408
- 60-09-3#3426
- 64896-26-0#3429
- 80324-43-2#3578
- 37797-31-2#3728
- 6300-61-4#3833
- 138805-29-5#3938
- 54-88-6#3962
- 31464-26-3#3970
- 35282-72-5#4121
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.888 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.986
- 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 · 14097-03-1