Molecule card · MolClass #28599
856531
856531: 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
- 856531Antifungal Pump Inhibitors · compound_name856531Mitochondrial Fusion · compound_name
- MolClass ID
- 28599
- InChIKey
- DFTNEEBSWMWZHA-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(cc1nc(nc12)C(F)(F)F)Br
- Standard InChI
- InChI=1S/C8H5BrF3N3/c1-15-3-4(9)2-5-6(15)14-7(13-5)8(10,11)12/h2-3H,1H3
- Stored Murcko scaffold
- n1cnc-2[nH]cccc12
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
- 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
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.044 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.419
- 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 · 856531
Mitochondrial Fusion
Dataset #19 · 856531