Molecule card · MolClass #34926
22401772
22401772: 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
- 22401772Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34926
- InChIKey
- WAMYOVYCWRWCNU-UHFFFAOYSA-N
- Canonical SMILES
- CNc4nc3nc(O)c2c(OC(N)=C(C#N)C2(c1ccccc1))c3s4
- Standard InChI
- InChI=1S/C17H13N5O2S/c1-20-17-22-15-13(25-17)12-11(16(23)21-15)10(8-5-3-2-4-6-8)9(7-18)14(19)24-12/h2-6,10H,19H2,1H3,(H2,20,21,22,23)
- Stored Murcko scaffold
- n1csc2c1ncc3c2OC=CC3c4ccccc4
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.
- 17408581#37138
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.253
- 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 · 22401772