Molecule card · MolClass #50225
22402502
22402502: 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
- 22402502Mitochondrial Fusion · compound_name
- MolClass ID
- 50225
- InChIKey
- ZXVJYTBMIBKAMG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)C(=O)OCC(=O)Nc2ccccc2Sc3ccccc3
- Standard InChI
- InChI=1S/C23H20N2O4S/c1-16(26)24-18-13-11-17(12-14-18)23(28)29-15-22(27)25-20-9-5-6-10-21(20)30-19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,24,26)(H,25,27)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]Nc2ccccc2Sc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.145
- 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 · 22402502