Molecule card · MolClass #29317
14730306
14730306: 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
- 14730306Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29317
- InChIKey
- KIHWNFXLKWHVRY-UHFFFAOYSA-N
- Canonical SMILES
- c1cncc(c1)c2nc(cs2)c3c(ccs3)Cl
- Standard InChI
- InChI=1S/C12H7ClN2S2/c13-9-3-5-16-11(9)10-7-17-12(15-10)8-2-1-4-14-6-8/h1-7H
- Stored Murcko scaffold
- n1cccc(c1)-c2nc(cs2)-c3sccc3
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.
- HTS 00031#62109
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
- 82.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.818
- 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 · 14730306