Molecule card · MolClass #32374
17414350
17414350: 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
- 17414350Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32374
- InChIKey
- JJXASGQKZXERBT-UHFFFAOYSA-N
- Canonical SMILES
- C#CCSc1nnc(o1)c3c(c2ccccc2s3)Cl
- Standard InChI
- InChI=1S/C13H7ClN2OS2/c1-2-7-18-13-16-15-12(17-13)11-10(14)8-5-3-4-6-9(8)19-11/h1,3-6H,7H2
- Stored Murcko scaffold
- n1nc(oc1)-c2sc3ccccc3c2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.793 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.624
- 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 · 17414350