Molecule card · MolClass #39342
14738090
14738090: 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
- 14738090Mitochondrial Fusion · compound_name
- MolClass ID
- 39342
- InChIKey
- ONMKSIHVAQJEND-WYMLVPIESA-N
- Canonical SMILES
- CCOc2ccccc2(NC(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])n1cncn1)
- Standard InChI
- InChI=1S/C14H12Cl3N5O3/c1-2-25-10-6-4-3-5-9(10)20-14(21-8-18-7-19-21)12(22(23)24)11(15)13(16)17/h3-8,20H,2H2,1H3/b14-12+
- Stored Murcko scaffold
- n1cnn(c1)[CH]Nc2ccccc2
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.
- 14738091#31218
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 95.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.636 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.252
- 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 · 14738090