Molecule card · MolClass #42739
4242272
4242272: 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
- 4242272Mitochondrial Fusion · compound_name
- MolClass ID
- 42739
- InChIKey
- ARTRSUNPGSVXOL-LCYFTJDESA-N
- Canonical SMILES
- COc4ccccc4(C=C2C(=O)n1nc(nc1S2)c3ccco3)
- Standard InChI
- InChI=1S/C16H11N3O3S/c1-21-11-6-3-2-5-10(11)9-13-15(20)19-16(23-13)17-14(18-19)12-7-4-8-22-12/h2-9H,1H3/b13-9-
- Stored Murcko scaffold
- n1c(nn2[CH]C(Sc12)=Cc3ccccc3)-c4occc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.508
- 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 · 4242272