Molecule card · MolClass #26963
26730933
26730933: 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
- 26730933Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26963
- InChIKey
- DFQIXQDYVCVGCQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c2nc(cc(O)c2(cs1))C(F)(F)F
- Standard InChI
- InChI=1S/C10H6F3NO3S/c1-17-9(16)8-7-4(3-18-8)5(15)2-6(14-7)10(11,12)13/h2-3,15H,1H3
- Stored Murcko scaffold
- n1cccc2cscc12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.133
- 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 · 26730933