Molecule card · MolClass #34151
49717009
49717009: 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
- 49717009Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34151
- InChIKey
- KREQDNIMBHYZLU-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(c2ccccc2(O1))S(=O)(=O)c5ccc(CN3C(=O)c4cccnc4(C3(=O)))s5
- Standard InChI
- InChI=1S/C21H17N3O5S2/c1-13-11-24(16-6-2-3-7-17(16)29-13)31(27,28)18-9-8-14(30-18)12-23-20(25)15-5-4-10-22-19(15)21(23)26/h2-10,13H,11-12H2,1H3
- Stored Murcko scaffold
- n1cccc2cn(cc12)Cc3sc(SN4c5ccccc5OCC4)cc3
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
- 7
- 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
- 133.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.909
- 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 · 49717009