Molecule card · MolClass #50593
17508174
17508174: 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
- 17508174Mitochondrial Fusion · compound_name
- MolClass ID
- 50593
- InChIKey
- KXKUJXHQKMLKTO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc1ccc(cc1)Oc2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])N3CCCCCC3
- Standard InChI
- InChI=1S/C21H23N3O6/c25-21(22-11-3-1-2-4-12-22)10-7-16-5-8-19(9-6-16)30-20-14-17(23(26)27)13-18(15-20)24(28)29/h5-6,8-9,13-15H,1-4,7,10-12H2
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)CC[CH]N3CCCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.037
- 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 · 17508174