Molecule card · MolClass #52270
3712666
3712666: 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
- 3712666Mitochondrial Fusion · compound_name
- MolClass ID
- 52270
- InChIKey
- AXDIMKHPEMQOND-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cn1)NC(=O)c2ccc(c(c2)S(=O)(=O)N3CCc4ccccc4(C3))Cl
- Standard InChI
- InChI=1S/C22H20ClN3O4S/c1-30-21-9-7-18(13-24-21)25-22(27)16-6-8-19(23)20(12-16)31(28,29)26-11-10-15-4-2-3-5-17(15)14-26/h2-9,12-13H,10-11,14H2,1H3,(H,25,27)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2cccc(SN3Cc4ccccc4CC3)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
- 6
- 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
- 96.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.932 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.65
- 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 · 3712666