Molecule card · MolClass #46745
17510653
17510653: 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
- 17510653Mitochondrial Fusion · compound_name
- MolClass ID
- 46745
- InChIKey
- GGBWRAPTASMWHW-UHFFFAOYSA-N
- Canonical SMILES
- O=C4Nc1ccccc1N(O)N4(c2ccc(cc2)S(=O)(=O)N3CCCCCC3)
- Standard InChI
- InChI=1S/C19H22N4O4S/c24-19-20-17-7-3-4-8-18(17)23(25)22(19)15-9-11-16(12-10-15)28(26,27)21-13-5-1-2-6-14-21/h3-4,7-12,25H,1-2,5-6,13-14H2,(H,20,24)
- Stored Murcko scaffold
- S(c1ccc(cc1)N2[CH]Nc3ccccc3N2)N4CCCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.75
- 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 · 17510653