Molecule card · MolClass #39374
857766
857766: 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
- 857766Mitochondrial Fusion · compound_name
- MolClass ID
- 39374
- InChIKey
- VMVZVLPMWCBOFI-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccc(cc3(c1nc(O)c2c(n1)c(nn2(C))C(C)(C)C))S(=O)(=O)NC(C)(C)C
- Standard InChI
- InChI=1S/C22H31N5O4S/c1-9-31-15-11-10-13(32(29,30)26-22(5,6)7)12-14(15)19-23-16-17(20(28)24-19)27(8)25-18(16)21(2,3)4/h10-12,26H,9H2,1-8H3,(H,23,24,28)
- Stored Murcko scaffold
- n1cc2nc(ncc2[nH]1)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.58 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.515
- 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 · 857766