Molecule card · MolClass #42761
22400511
22400511: 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
- 22400511Mitochondrial Fusion · compound_name
- MolClass ID
- 42761
- InChIKey
- UCBHOCLIUFCGGG-VXLYETTFSA-N
- Canonical SMILES
- Oc2oc(nc2(C=Nc1nccs1))c4cccc3ccccc34
- Standard InChI
- InChI=1S/C17H11N3O2S/c21-16-14(10-19-17-18-8-9-23-17)20-15(22-16)13-7-3-5-11-4-1-2-6-12(11)13/h1-10,21H/b19-10+
- Stored Murcko scaffold
- n1ccsc1N=Cc2nc(oc2)-c3cccc4ccccc43
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.41
- 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 · 22400511