Molecule card · MolClass #29606
17505503
17505503: 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
- 17505503Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29606
- InChIKey
- KHKGXAWBKTZWLA-CVUDBVLYSA-N
- Canonical SMILES
- CN(N=CC=Cc1ccccc1)C3=NS(=O)(=O)c2ccccc23
- Standard InChI
- InChI=1S/C17H15N3O2S/c1-20(18-13-7-10-14-8-3-2-4-9-14)17-15-11-5-6-12-16(15)23(21,22)19-17/h2-13H,1H3/b10-7+,18-13+
- Stored Murcko scaffold
- n1sc2ccccc2c1NN=CC=Cc3ccccc3
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.
- 17511239#48690
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.438
- 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 · 17505503