Molecule card · MolClass #27923
4244856
4244856: 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
- 4244856Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27923
- InChIKey
- YZALTYFOCATYBV-BENRWUELSA-N
- Canonical SMILES
- COc1cc(cc(c1)OC)N=C2C(=NSS2)Cl
- Standard InChI
- InChI=1S/C10H9ClN2O2S2/c1-14-7-3-6(4-8(5-7)15-2)12-10-9(11)13-17-16-10/h3-5H,1-2H3/b12-10-
- Stored Murcko scaffold
- N=1SSC(=Nc2ccccc2)C1
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.
- 24811339#49344
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.776 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.369
- 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 · 4244856