Molecule card · MolClass #28454
860776
860776: 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
- 860776Antifungal Pump Inhibitors · compound_name860776Mitochondrial Fusion · compound_name
- MolClass ID
- 28454
- InChIKey
- LFFKHNZTXSGJLX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(O)c(c(n1)Sc2cccn2(C))C(F)(F)F
- Standard InChI
- InChI=1S/C11H10F3N3OS/c1-6-15-9(18)8(11(12,13)14)10(16-6)19-7-4-3-5-17(7)2/h3-5H,1-2H3,(H,15,16,18)
- Stored Murcko scaffold
- n1cnc(Sc2ccc[nH]2)cc1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.686
- 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 · 860776
Mitochondrial Fusion
Dataset #19 · 860776