Molecule card · MolClass #29842
26665040
26665040: 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
- 26665040Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29842
- InChIKey
- MALWOGDXLOLYKL-XFXZXTDPSA-N
- Canonical SMILES
- CN(C)C2=NC(=Nc1cccc(c1)Cl)SS2
- Standard InChI
- InChI=1S/C10H10ClN3S2/c1-14(2)10-13-9(15-16-10)12-8-5-3-4-7(11)6-8/h3-6H,1-2H3/b12-9-
- Stored Murcko scaffold
- N1=CSSC1=Nc2ccccc2
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
- 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
- 78.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.792 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.756
- 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 · 26665040