Molecule card · MolClass #50234
22402579
22402579: 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
- 22402579Mitochondrial Fusion · compound_name
- MolClass ID
- 50234
- InChIKey
- UPPXPXRNVLKMMB-WOJGMQOQSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NC(=O)CCC(=O)NN=Cc2ccc([N+](=O)[O-])s2
- Standard InChI
- InChI=1S/C17H18N4O5S/c1-2-26-13-5-3-12(4-6-13)19-15(22)8-9-16(23)20-18-11-14-7-10-17(27-14)21(24)25/h3-7,10-11H,2,8-9H2,1H3,(H,19,22)(H,20,23)/b18-11+
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]CC[CH]Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.29
- 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 · 22402579