Molecule card · MolClass #30947
26668668
26668668: 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
- 26668668Antifungal Pump Inhibitors · compound_name851575Mitochondrial Fusion · compound_name
- MolClass ID
- 30947
- InChIKey
- DBCFFYPSQVSGNR-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(nn1S(=O)(=O)c2ccc(cc2)Cl)C(=O)N3CCOCC3
- Standard InChI
- InChI=1S/C13H14ClN5O4S/c14-9-1-3-10(4-2-9)24(21,22)19-13(15)16-11(17-19)12(20)18-5-7-23-8-6-18/h1-4H,5-8H2,(H2,15,16,17)
- Stored Murcko scaffold
- n1cn(nc1[CH]N2CCOCC2)Sc3ccccc3
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.
- 847141#37834
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.801 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.413
- 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 · 26668668
Mitochondrial Fusion
Dataset #19 · 851575