Molecule card · MolClass #46343
24820374
24820374: 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
- 24820374Mitochondrial Fusion · compound_name
- MolClass ID
- 46343
- InChIKey
- ZARKBFWTOBTNDW-BQYQJAHWSA-N
- Canonical SMILES
- COC(=O)C=3C=C(NC(=O)c1cccc(c1)Cl)C(=O)OC=3(C=CNc2cc(C)cc(C)c2)
- Standard InChI
- InChI=1S/C24H21ClN2O5/c1-14-9-15(2)11-18(10-14)26-8-7-21-19(23(29)31-3)13-20(24(30)32-21)27-22(28)16-5-4-6-17(25)12-16/h4-13,26H,1-3H3,(H,27,28)/b8-7+
- Stored Murcko scaffold
- O1[CH]C(=CC=C1C=CNc2ccccc2)N[CH]c3ccccc3
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
- 93.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.888 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.302
- 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 · 24820374