Molecule card · MolClass #35096
17504479
17504479: 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
- 17504479Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35096
- InChIKey
- OIPKGCISCIBPRZ-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)c4ccc(CCNC(=O)c2cc(nc1ccccc12)c3ccccc3)cc4
- Standard InChI
- InChI=1S/C24H21N3O3S/c25-31(29,30)19-12-10-17(11-13-19)14-15-26-24(28)21-16-23(18-6-2-1-3-7-18)27-22-9-5-4-8-20(21)22/h1-13,16H,14-15H2,(H,26,28)(H2,25,29,30)
- Stored Murcko scaffold
- n1c2ccccc2c([CH]NCCc3ccccc3)cc1-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.886
- 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 · 17504479