Molecule card · MolClass #46466
17411951
17411951: 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
- 17411951Mitochondrial Fusion · compound_name
- MolClass ID
- 46466
- InChIKey
- YLUGBLWPEQPYRP-OEAKJJBVSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)c5ccc(C=Nc3c(nc2ccccn23)c4ccco4)o5
- Standard InChI
- InChI=1S/C22H14N4O4/c27-26(28)16-8-6-15(7-9-16)18-11-10-17(30-18)14-23-22-21(19-4-3-13-29-19)24-20-5-1-2-12-25(20)22/h1-14H/b23-14+
- Stored Murcko scaffold
- N(=Cc1oc(cc1)-c2ccccc2)c3c(nc4ccccn43)-c5occc5
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.931
- 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 · 17411951