Molecule card · MolClass #28124
26724400
26724400: 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
- 26724400Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28124
- InChIKey
- ROQKRUGZHJUJIL-OWBHPGMISA-N
- Canonical SMILES
- CCN2C(=NS(=O)(=O)c1ccccc1)SC(C=O)=C2Cl
- Standard InChI
- InChI=1S/C12H11ClN2O3S2/c1-2-15-11(13)10(8-16)19-12(15)14-20(17,18)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b14-12-
- Stored Murcko scaffold
- N(Sc1ccccc1)=C2SC=CN2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.813 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.939
- 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 · 26724400