Molecule card · MolClass #29982
17410931
17410931: 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
- 17410931Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29982
- InChIKey
- ZOYSMKMNDPHVTB-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)c2cc1c(nn(C)c1s2)C(F)(F)F
- Standard InChI
- InChI=1S/C11H10F3N3OS/c1-3-4-15-9(18)7-5-6-8(11(12,13)14)16-17(2)10(6)19-7/h3,5H,1,4H2,2H3,(H,15,18)
- Stored Murcko scaffold
- n1cc2ccsc2[nH]1
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
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.825
- 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 · 17410931