Molecule card · MolClass #35067
17506774
17506774: 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
- 17506774Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35067
- InChIKey
- KNXUITXVJSMCSR-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)c1ccc(cc1)NC(N2CCN(CC2)c3ccccc3)=S
- Standard InChI
- InChI=1S/C17H20N4O2S2/c18-25(22,23)16-8-6-14(7-9-16)19-17(24)21-12-10-20(11-13-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,24)(H2,18,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2CCN(c3ccccc3)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.764
- 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 · 17506774