Molecule card · MolClass #7777
146795-45-1
146795-45-1: 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
- 7777
- InChIKey
- YWHOUKGQMYSICD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)[N+](=O)[O-])c2cc([N+](=O)[O-])sc2
- Standard InChI
- InChI=1S/C11H7N3O5S/c15-11(7-4-10(14(18)19)20-6-7)12-8-2-1-3-9(5-8)13(16)17/h1-6H,(H,12,15)
- Stored Murcko scaffold
- s1ccc(c1)[CH]Nc2ccccc2
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.
- 146795-42-8#7524
- 146795-43-9#7573
- 146795-38-2#7649
- 146795-44-0#7684
- 146795-39-3#7741
- 146795-37-1#7746
- 146795-46-2#7887
- 146795-30-4#8199
- 146795-31-5#8305
- 146795-26-8#8369
- 146795-32-6#8410
- 146795-27-9#8484
- 146818-20-4#8493
- 146795-33-7#8518
- 146795-28-0#8565
- 146795-34-8#8609
- 146795-40-6#8646
- 146795-29-1#8678
- 146795-35-9#8709
- 146795-41-7#8744
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.127
- 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 · 146795-45-1