Molecule card · MolClass #50211
22402326
22402326: 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
- 22402326Mitochondrial Fusion · compound_name
- MolClass ID
- 50211
- InChIKey
- RMIYBPCILDWTJZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)[N+](=O)[O-])Nc2nc(cs2)c3ccc(Cl)s3
- Standard InChI
- InChI=1S/C14H9ClN4O3S2/c15-12-6-5-11(24-12)10-7-23-14(17-10)18-13(20)16-8-1-3-9(4-2-8)19(21)22/h1-7H,(H2,16,17,18,20)
- Stored Murcko scaffold
- n1c(scc1-c2sccc2)N[CH]Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.832 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.519
- 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 · 22402326