Molecule card · MolClass #31270
17410765
17410765: 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
- 17410765Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31270
- InChIKey
- QOOCDPCPQKGZOH-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3c(c1cccnc1)c2ncc(cc2s3)C(F)(F)F
- Standard InChI
- InChI=1S/C15H9F3N2O2S/c1-22-14(21)13-11(8-3-2-4-19-6-8)12-10(23-13)5-9(7-20-12)15(16,17)18/h2-7H,1H3
- Stored Murcko scaffold
- n1cccc(c1)-c2csc3cccnc32
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.726
- 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 · 17410765