Molecule card · MolClass #30759
850413
850413: 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
- 850413Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30759
- InChIKey
- SPQGHYCTUDLCJC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)n2nc(nc2(n1))c3ccc(F)cc3
- Standard InChI
- InChI=1S/C12H9FN4O/c1-7-6-10(18)17-12(14-7)15-11(16-17)8-2-4-9(13)5-3-8/h2-6,18H,1H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.744
- 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 · 850413