Molecule card · MolClass #32939
17410385
17410385: 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
- 17410385Antifungal Pump Inhibitors · compound_name17410385Mitochondrial Fusion · compound_name
- MolClass ID
- 32939
- InChIKey
- UDEFZUKPTZAQED-UHFFFAOYSA-N
- Canonical SMILES
- CCNc1nc(cc(n1)Sc2ccc(C)cc2)C(F)(F)F
- Standard InChI
- InChI=1S/C14H14F3N3S/c1-3-18-13-19-11(14(15,16)17)8-12(20-13)21-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,18,19,20)
- Stored Murcko scaffold
- n1cnc(Sc2ccccc2)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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.261
- 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 · 17410385
Mitochondrial Fusion
Dataset #19 · 17410385