Molecule card · MolClass #30358
4250623
4250623: 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
- 4250623Antifungal Pump Inhibitors · compound_name4250623Mitochondrial Fusion · compound_name
- MolClass ID
- 30358
- InChIKey
- KCEKBUJLKKSISN-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)n(CNc1nc(cs1)C(F)(F)F)n2
- Standard InChI
- InChI=1S/C10H11F3N4S/c1-6-3-7(2)17(16-6)5-14-9-15-8(4-18-9)10(11,12)13/h3-4H,5H2,1-2H3,(H,14,15)
- Stored Murcko scaffold
- n1ccsc1NCn2nccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.43
- 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 · 4250623
Mitochondrial Fusion
Dataset #19 · 4250623