Molecule card · MolClass #51627
14732959
14732959: 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
- 14732959Mitochondrial Fusion · compound_name
- MolClass ID
- 51627
- InChIKey
- HWIAAGPFXHCQJS-UHFFFAOYSA-N
- Canonical SMILES
- CCc4nnc(NC(=O)c1ccc(cc1)S(=O)(=O)N3CCCc2ccccc23)o4
- Standard InChI
- InChI=1S/C20H20N4O4S/c1-2-18-22-23-20(28-18)21-19(25)15-9-11-16(12-10-15)29(26,27)24-13-5-7-14-6-3-4-8-17(14)24/h3-4,6,8-12H,2,5,7,13H2,1H3,(H,21,23,25)
- Stored Murcko scaffold
- n1nc(oc1)N[CH]c2ccc(SN3c4ccccc4CCC3)cc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.471
- 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 · 14732959