Molecule card · MolClass #33263
24821340
24821340: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24821340Antifungal Pump Inhibitors · compound_name24821340Mitochondrial Fusion · compound_name
- MolClass ID
- 33263
- InChIKey
- CVNKNIPAWYTDAX-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cnn2cc(cnc12)Br
- Standard InChI
- InChI=1S/C6H3BrN4O2/c7-4-1-8-6-5(11(12)13)2-9-10(6)3-4/h1-3H
- Stored Murcko scaffold
- n1cccn2nccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 73.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.017 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.554
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24821340
Mitochondrial Fusion
Dataset #19 · 24821340