Molecule card · MolClass #31896
4244807
4244807: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4244807Antifungal Pump Inhibitors · compound_name4244807Mitochondrial Fusion · compound_name
- MolClass ID
- 31896
- InChIKey
- UKCUJWJPFHYFNX-UHFFFAOYSA-N
- Canonical SMILES
- CCN(Cc1ccccc1)S(=O)(=O)c2nc3nc(C)c(C)c(C)n3(n2)
- Standard InChI
- InChI=1S/C17H21N5O2S/c1-5-21(11-15-9-7-6-8-10-15)25(23,24)17-19-16-18-13(3)12(2)14(4)22(16)20-17/h6-10H,5,11H2,1-4H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)SNCc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.083
- 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 · 4244807
Mitochondrial Fusion
Dataset #19 · 4244807