Molecule card · MolClass #52526
843466
843466: 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
- 843466Mitochondrial Fusion · compound_name
- MolClass ID
- 52526
- InChIKey
- AXASNGJFYKVYNA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)c2nnc(o2)SCC(=O)c3cccs3
- Standard InChI
- InChI=1S/C16H14N2O4S2/c1-20-10-5-6-11(13(8-10)21-2)15-17-18-16(22-15)24-9-12(19)14-4-3-7-23-14/h3-8H,9H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1SC[CH]c2sccc2)-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.
No other molecules currently have this stored scaffold.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.632
- 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 · 843466