Molecule card · MolClass #31874
49825712
49825712: 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
- 49825712Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31874
- InChIKey
- IGMCCPGLKSRAJU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCCN(C1)S(=O)(=O)c2nc3nc(C)cc(C)n3(n2)
- Standard InChI
- InChI=1S/C15H21N5O4S/c1-4-24-13(21)12-6-5-7-19(9-12)25(22,23)15-17-14-16-10(2)8-11(3)20(14)18-15/h8,12H,4-7,9H2,1-3H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)SN3CCCCC3
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
- 8
- 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
- 115.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.384
- 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 · 49825712