Molecule card · MolClass #33745
26729865
26729865: 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
- 26729865Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33745
- InChIKey
- MWEATXCQRHJCON-UHFFFAOYSA-N
- Canonical SMILES
- CN3N=c4c1ccccc1n(Cc2ccc(F)cc2)c4(=NC3=S)
- Standard InChI
- InChI=1S/C17H13FN4S/c1-21-17(23)19-16-15(20-21)13-4-2-3-5-14(13)22(16)10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1nc2c(nc1)n(c3ccccc23)Cc4ccccc4
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.
- 1162750#14861
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.095
- 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 · 26729865