Molecule card · MolClass #26196
4243753
4243753: 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
- 4243753Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26196
- InChIKey
- RRGKLDYMLXTTEX-WQLSENKSSA-N
- Canonical SMILES
- c1ccc(nc1)N=C2C(=C(Cl)SS2)Cl
- Standard InChI
- InChI=1S/C8H4Cl2N2S2/c9-6-7(10)13-14-8(6)12-5-3-1-2-4-11-5/h1-4H/b12-8-
- Stored Murcko scaffold
- n1ccccc1N=C2SSC=C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.169 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.721
- 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 · 4243753