Molecule card · MolClass #30639
49676514
49676514: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49676514Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30639
- InChIKey
- HCBKRDDSWQVHIM-ZZXKWVIFSA-N
- Canonical SMILES
- O=C(Nc1nccs1)C2CCCN2(C=CC(=O)C(F)(F)F)
- Standard InChI
- InChI=1S/C12H12F3N3O2S/c13-12(14,15)9(19)3-6-18-5-1-2-8(18)10(20)17-11-16-4-7-21-11/h3-4,6-8H,1-2,5H2,(H,16,17,20)/b6-3+
- Stored Murcko scaffold
- n1ccsc1N[CH]C2NCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.49
- 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 · 49676514