Molecule card · MolClass #26930
7977560
7977560: 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
- 7977560Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26930
- InChIKey
- QTSQGBZGPXVIEG-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)C2CC(Nc1ncnn12)c3cccs3
- Standard InChI
- InChI=1S/C10H9F3N4S/c11-10(12,13)8-4-6(7-2-1-3-18-7)16-9-14-5-15-17(8)9/h1-3,5-6,8H,4H2,(H,14,15,16)
- Stored Murcko scaffold
- n1cnn2c1NC(c3sccc3)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.697
- 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 · 7977560