Molecule card · MolClass #39825
846857
846857: 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
- 846857Mitochondrial Fusion · compound_name
- MolClass ID
- 39825
- InChIKey
- ZJKRNAGZKRBGEB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C4(Cc1ccccc1)(NC(c2ccccc2(F))C3C(=O)N(CC)C(=O)C34)
- Standard InChI
- InChI=1S/C24H25FN2O4/c1-3-27-21(28)18-19(22(27)29)24(23(30)31-4-2,14-15-10-6-5-7-11-15)26-20(18)16-12-8-9-13-17(16)25/h5-13,18-20,26H,3-4,14H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C2C([CH]1)C(NC2c3ccccc3)Cc4ccccc4
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.
- 849964#33383
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.497
- 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 · 846857