Molecule card · MolClass #46629
17411190
17411190: 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
- 17411190Mitochondrial Fusion · compound_name
- MolClass ID
- 46629
- InChIKey
- BCHXPHPQGIXMAG-YDZHTSKRSA-N
- Canonical SMILES
- Oc4c(C=Nc1ccc(cc1)Oc2ccccc2)cnn4(c3cccc(n3)Cl)
- Standard InChI
- InChI=1S/C21H15ClN4O2/c22-19-7-4-8-20(25-19)26-21(27)15(14-24-26)13-23-16-9-11-18(12-10-16)28-17-5-2-1-3-6-17/h1-14,27H/b23-13+
- Stored Murcko scaffold
- n1ccccc1-n2ncc(C=Nc3ccc(Oc4ccccc4)cc3)c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.823 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.189
- 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 · 17411190