Molecule card · MolClass #44833
22415074
22415074: 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
- 22415074Mitochondrial Fusion · compound_name
- MolClass ID
- 44833
- InChIKey
- AIXGEAWIEDNXCV-ZSOIEALJSA-N
- Canonical SMILES
- COc2cc(C=C(NC(=O)c1ccccc1)C(=O)NCC(=O)O)c(cc2(OC))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H19N3O8/c1-30-16-9-13(15(23(28)29)10-17(16)31-2)8-14(20(27)21-11-18(24)25)22-19(26)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)/b14-8-
- Stored Murcko scaffold
- c1ccc(cc1)C=CN[CH]c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.335
- 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 · 22415074