Molecule card · MolClass #33685
49680782
49680782: 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
- 49680782Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33685
- InChIKey
- QXPIWPPRIKEQDC-CGOBSMCZSA-N
- Canonical SMILES
- Cc2ncc(CO)c(C=NNc1ccc(cn1)C(F)(F)F)c2(O)
- Standard InChI
- InChI=1S/C14H13F3N4O2/c1-8-13(23)11(9(7-22)4-18-8)6-20-21-12-3-2-10(5-19-12)14(15,16)17/h2-6,22-23H,7H2,1H3,(H,19,21)/b20-6+
- Stored Murcko scaffold
- n1ccc(C=NNc2ncccc2)cc1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.588
- 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 · 49680782