Molecule card · MolClass #37588
857252
857252: 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
- 857252Mitochondrial Fusion · compound_name
- MolClass ID
- 37588
- InChIKey
- XLWKTWWEHUADEU-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c4nc1ccccc1c4(ncn3(Cc2cccnc2))
- Standard InChI
- InChI=1S/C16H12N4O/c21-16-15-14(12-5-1-2-6-13(12)19-15)18-10-20(16)9-11-4-3-7-17-8-11/h1-8,10,21H,9H2
- Stored Murcko scaffold
- n1cccc(c1)Cn2cnc3-c(nc4ccccc43)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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.371
- 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 · 857252