Molecule card · MolClass #28661
49642767
49642767: 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
- 49642767Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28661
- InChIKey
- KFVMMYLGDLJDJN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(c(C)c1(C))S(=O)(=O)n2c(C)ncc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H17N3O5S/c1-5-22-12-6-7-13(10(3)9(12)2)23(20,21)16-11(4)15-8-14(16)17(18)19/h6-8H,5H2,1-4H3
- Stored Murcko scaffold
- n1ccn(Sc2ccccc2)c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.403
- 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 · 49642767