Molecule card · MolClass #30006
14730021
14730021: 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
- 14730021Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30006
- InChIKey
- GJIDJZFFJQXZJF-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)c1c(ccs1)SCc2c(cccc2Cl)Cl
- Standard InChI
- InChI=1S/C13H11Cl2NOS2/c1-16-13(17)12-11(5-6-18-12)19-7-8-9(14)3-2-4-10(8)15/h2-6H,7H2,1H3,(H,16,17)
- Stored Murcko scaffold
- s1ccc(SCc2ccccc2)c1
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.
- 14730020#45757
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.875
- 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 · 14730021