Molecule card · MolClass #15555
1945187
1945187: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24785946Antifungal Pump Inhibitors · compound_name24785946Mitochondrial Fusion · compound_name
- MolClass ID
- 15555
- InChIKey
- BMBIGPHAIRCTCY-UHFFFAOYSA-N
- Canonical SMILES
- CN1CC2(CC=C(C(C1)(C2)[N+](=O)[O-])Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C9H12ClN3O4/c1-11-5-8(12(14)15)3-2-7(10)9(4-8,6-11)13(16)17/h2H,3-6H2,1H3
- Stored Murcko scaffold
- C1=CC2CNCC(C1)C2
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.663 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.696
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1945187
Antifungal Pump Inhibitors
Dataset #18 · 24785946
Mitochondrial Fusion
Dataset #19 · 24785946