Molecule card · MolClass #38046
17516546
17516546: 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
- 17516546Mitochondrial Fusion · compound_name
- MolClass ID
- 38046
- InChIKey
- OWXCZTVZJXKGDK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ncc(n2(CCOC(=O)NC(NCc1cccnc1)C(Cl)(Cl)Cl))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H17Cl3N6O4/c1-10-20-9-12(24(26)27)23(10)5-6-28-14(25)22-13(15(16,17)18)21-8-11-3-2-4-19-7-11/h2-4,7,9,13,21H,5-6,8H2,1H3,(H,22,25)
- Stored Murcko scaffold
- n1cccc(c1)CNCN[CH]OCCn2cncc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.693 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.319
- 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 · 17516546