Molecule card · MolClass #30050
22406956
22406956: 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
- 22406956Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30050
- InChIKey
- UQARFEKRFGRYQC-ZRDIBKRKSA-N
- Canonical SMILES
- CC(C)OC(O)=C2C(C)=NC(NC2(c1cccs1))=S
- Standard InChI
- InChI=1S/C13H16N2O2S2/c1-7(2)17-12(16)10-8(3)14-13(18)15-11(10)9-5-4-6-19-9/h4-7,11,16H,1-3H3,(H,15,18)/b12-10+
- Stored Murcko scaffold
- N1=C[CH]C(N[CH]1)c2sccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.931
- 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 · 22406956