Molecule card · MolClass #25974
859350
859350: 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
- 859350Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25974
- InChIKey
- NKBPZOVFYVIGPW-ZDUSSCGKSA-N
- Canonical SMILES
- COc3ncnc2c3(NC(C)(O)c1c(F)c(F)c(F)c(F)c1S2)
- Standard InChI
- InChI=1S/C13H9F4N3O2S/c1-13(21)4-5(14)6(15)7(16)8(17)10(4)23-12-9(20-13)11(22-2)18-3-19-12/h3,20-21H,1-2H3/t13-/m0/s1
- Stored Murcko scaffold
- n1cnc2Sc3ccccc3CNc2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.275
- 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 · 859350