Molecule card · MolClass #45780
3717113
3717113: 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
- 3717113Mitochondrial Fusion · compound_name
- MolClass ID
- 45780
- InChIKey
- HMSQMLNDFRYRKW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nc(ncc1N2CCOCC2)S(C)(=O)=O
- Standard InChI
- InChI=1S/C12H17N3O5S/c1-3-20-11(16)10-9(15-4-6-19-7-5-15)8-13-12(14-10)21(2,17)18/h8H,3-7H2,1-2H3
- Stored Murcko scaffold
- n1cncc(c1)N2CCOCC2
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
- 107.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.284
- 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.
Mitochondrial Fusion
Dataset #19 · 3717113