Molecule card · MolClass #52267
3713621
3713621: 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
- 3713621Mitochondrial Fusion · compound_name
- MolClass ID
- 52267
- InChIKey
- VSAJCXCOANWJHO-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(C(=O)OCc1c(C)noc1(C)))S(=O)(=O)N3CCCCCC3
- Standard InChI
- InChI=1S/C20H26N2O6S/c1-14-18(15(2)28-21-14)13-27-20(23)17-12-16(8-9-19(17)26-3)29(24,25)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11,13H2,1-3H3
- Stored Murcko scaffold
- n1occ(c1)CO[CH]c2cccc(SN3CCCCCC3)c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.987
- 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 · 3713621