Molecule card · MolClass #33449
24818917
24818917: 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
- 24818917Antifungal Pump Inhibitors · compound_name24818917Mitochondrial Fusion · compound_name
- MolClass ID
- 33449
- InChIKey
- JUCVUSOJYXQXFD-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nc(nc(c1Br)C(F)(F)F)c2ccccn2
- Standard InChI
- InChI=1S/C10H5BrF3N3O/c11-6-7(10(12,13)14)16-8(17-9(6)18)5-3-1-2-4-15-5/h1-4H,(H,16,17,18)
- Stored Murcko scaffold
- n1cccnc1-c2ncccc2
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
- 4
- 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
- 58.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.065 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.729
- 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 · 24818917
Mitochondrial Fusion
Dataset #19 · 24818917