Molecule card · MolClass #50232
22402421
22402421: 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
- 22402421Mitochondrial Fusion · compound_name
- MolClass ID
- 50232
- InChIKey
- WJHFADCPJAZZFS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nnc(o1)c2cccs2)c4cc(nc3ccccc34)c5ccccc5
- Standard InChI
- InChI=1S/C22H14N4O2S/c27-20(24-22-26-25-21(28-22)19-11-6-12-29-19)16-13-18(14-7-2-1-3-8-14)23-17-10-5-4-9-15(16)17/h1-13H,(H,24,26,27)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2cc(nc3ccccc32)-c4ccccc4)-c5sccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.549
- 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 · 22402421