Molecule card · MolClass #33434
14745448
14745448: 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
- 14745448Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33434
- InChIKey
- ATZUXYPQKXMKII-PJQLUOCWSA-N
- Canonical SMILES
- Cc2ccsc2(C=NNc1nc(c(cc1Cl)Cl)Cl)
- Standard InChI
- InChI=1S/C11H8Cl3N3S/c1-6-2-3-18-9(6)5-15-17-11-8(13)4-7(12)10(14)16-11/h2-5H,1H3,(H,16,17)/b15-5+
- Stored Murcko scaffold
- N(=Cc1sccc1)Nc2ncccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.627 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.015
- 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 · 14745448