Molecule card · MolClass #44909
4241916
4241916: 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
- 4241916Mitochondrial Fusion · compound_name
- MolClass ID
- 44909
- InChIKey
- GZUGWGQRRGTKKN-UHFFFAOYSA-N
- Canonical SMILES
- COc3cccc(C(=O)Oc1cc(N)n(n1)S(=O)(=O)c2ccc(C)cc2)c3(OC)
- Standard InChI
- InChI=1S/C19H19N3O6S/c1-12-7-9-13(10-8-12)29(24,25)22-16(20)11-17(21-22)28-19(23)14-5-4-6-15(26-2)18(14)27-3/h4-11H,20H2,1-3H3
- Stored Murcko scaffold
- n1c(O[CH]c2ccccc2)ccn1Sc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.003
- 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 · 4241916