Molecule card · MolClass #50750
17433435
17433435: 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
- 17433435Mitochondrial Fusion · compound_name
- MolClass ID
- 50750
- InChIKey
- JWTVRFSSIAAJTG-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2c(nn(c1ccc(cc1)Cl)c2N3CCCCC3)C(Cl)Cl
- Standard InChI
- InChI=1S/C15H15Cl3N4O2/c16-10-4-6-11(7-5-10)21-15(20-8-2-1-3-9-20)13(22(23)24)12(19-21)14(17)18/h4-7,14H,1-3,8-9H2
- Stored Murcko scaffold
- n1ccc(n1-c2ccccc2)N3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.665 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.519
- 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 · 17433435