Molecule card · MolClass #52196
4243096
4243096: 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
- 4243096Mitochondrial Fusion · compound_name
- MolClass ID
- 52196
- InChIKey
- VDEIOWOVGIGEBW-UHFFFAOYSA-N
- Canonical SMILES
- CCc3nnc(NC(=O)c1ccc(cc1)S(=O)(=O)N(CC)Cc2ccccc2)o3
- Standard InChI
- InChI=1S/C20H22N4O4S/c1-3-18-22-23-20(28-18)21-19(25)16-10-12-17(13-11-16)29(26,27)24(4-2)14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,21,23,25)
- Stored Murcko scaffold
- n1nc(oc1)N[CH]c2ccc(SNCc3ccccc3)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.
- 2155680#10420
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.112
- 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 · 4243096