Molecule card · MolClass #25655
24817445
24817445: 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
- 24817445Antifungal Pump Inhibitors · compound_name24817445Mitochondrial Fusion · compound_name
- MolClass ID
- 25655
- InChIKey
- ISIBVDDMXCRLOX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NN2C=C(C=NC2(=C1Br))n3cc(cn3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C9H5BrN6O3/c10-7-8-11-1-5(3-15(8)13-9(7)17)14-4-6(2-12-14)16(18)19/h1-4H,(H,13,17)
- Stored Murcko scaffold
- N1=CC(=CN2N[CH]C=C12)n3nccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.078 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.775
- 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 · 24817445
Mitochondrial Fusion
Dataset #19 · 24817445