Molecule card · MolClass #30917
3717869
3717869: 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
- 3717869Antifungal Pump Inhibitors · compound_name3717869Mitochondrial Fusion · compound_name
- MolClass ID
- 30917
- InChIKey
- DKTIVLBQZMPMPU-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cnnc1SCNC(=O)C(F)(F)F
- Standard InChI
- InChI=1S/C6H7F3N4OS/c1-13-2-11-12-5(13)15-3-10-4(14)6(7,8)9/h2H,3H2,1H3,(H,10,14)
- Stored Murcko scaffold
- n1nc[nH]c1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.881
- 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 · 3717869
Mitochondrial Fusion
Dataset #19 · 3717869