Molecule card · MolClass #30529
7971133
7971133: 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
- 7971133Antifungal Pump Inhibitors · compound_name7971133Mitochondrial Fusion · compound_name
- MolClass ID
- 30529
- InChIKey
- DSGLJKKPVNWPNL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)S(=O)(=O)C2=CN(C)C(=O)N(C)C2(=O)
- Standard InChI
- InChI=1S/C12H19N3O5S/c1-8-5-15(6-9(2)20-8)21(18,19)10-7-13(3)12(17)14(4)11(10)16/h7-9H,5-6H2,1-4H3
- Stored Murcko scaffold
- n1cncc(SN2CCOCC2)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.
- 14732946#44452
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.028
- 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 · 7971133
Mitochondrial Fusion
Dataset #19 · 7971133