Molecule card · MolClass #50198
22403032
22403032: 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
- 22403032Mitochondrial Fusion · compound_name
- MolClass ID
- 50198
- InChIKey
- CWLNWIABJKAXPD-SDXDJHTJSA-N
- Canonical SMILES
- NC(=O)c1ccc(cc1)NC(=O)COC(=O)c3c5ccccc5(nc2C(CCCc23)=Cc4cccs4)
- Standard InChI
- InChI=1S/C28H23N3O4S/c29-27(33)17-10-12-19(13-11-17)30-24(32)16-35-28(34)25-21-7-1-2-9-23(21)31-26-18(5-3-8-22(25)26)15-20-6-4-14-36-20/h1-2,4,6-7,9-15H,3,5,8,16H2,(H2,29,33)(H,30,32)/b18-15-
- Stored Murcko scaffold
- n1c2ccccc2c([CH]OC[CH]Nc3ccccc3)c4c1C(=Cc5sccc5)CCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 497.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.475
- 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 · 22403032