Molecule card · MolClass #51199
17402272
17402272: 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
- 17402272Mitochondrial Fusion · compound_name
- MolClass ID
- 51199
- InChIKey
- IRKIHPNDZGZDBJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2cc(c1ccc(cc1)Cl)n(n2)c3ccc(c(c3)Cl)Cl)N4CCOCC4
- Standard InChI
- InChI=1S/C20H16Cl3N3O2/c21-14-3-1-13(2-4-14)19-12-18(20(27)25-7-9-28-10-8-25)24-26(19)15-5-6-16(22)17(23)11-15/h1-6,11-12H,7-10H2
- Stored Murcko scaffold
- n1c(cc(-c2ccccc2)n1-c3ccccc3)[CH]N4CCOCC4
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
- 4
- 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
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.72 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.047
- 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 · 17402272