Molecule card · MolClass #27895
24810822
24810822: 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
- 24810822Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27895
- InChIKey
- DDCRLTPWMYQMDD-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)COc1ccc(nn1)n2ccnc2
- Standard InChI
- InChI=1S/C9H7F3N4O/c10-9(11,12)5-17-8-2-1-7(14-15-8)16-4-3-13-6-16/h1-4,6H,5H2
- Stored Murcko scaffold
- n1nc(ccc1)-n2cncc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.546
- 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 · 24810822