Molecule card · MolClass #26594
14729878
14729878: 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
- 14729878Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26594
- InChIKey
- PFCAWYMDVLOWHC-UHFFFAOYSA-N
- Canonical SMILES
- CSc1nccc(n1)c2cc(Cl)sc2Cl
- Standard InChI
- InChI=1S/C9H6Cl2N2S2/c1-14-9-12-3-2-6(13-9)5-4-7(10)15-8(5)11/h2-4H,1H3
- Stored Murcko scaffold
- n1cnc(cc1)-c2cscc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.438
- 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 · 14729878