Molecule card · MolClass #37739
17433501
17433501: 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
- 17433501Mitochondrial Fusion · compound_name
- MolClass ID
- 37739
- InChIKey
- KMTLJRVAEHGFMD-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C=4C(=O)N(OCc2ccc(cc2)[N+](=O)[O-])c3ccccc3[N+]=4([O-])
- Standard InChI
- InChI=1S/C23H19N3O6/c1-2-31-19-13-9-17(10-14-19)22-23(27)25(21-6-4-3-5-20(21)24(22)28)32-15-16-7-11-18(12-8-16)26(29)30/h3-14H,2,15H2,1H3
- Stored Murcko scaffold
- O(N1[CH]C(=[NH+]c2ccccc21)c3ccccc3)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.977
- 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 · 17433501