Molecule card · MolClass #44499
4262856
4262856: 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
- 4262856Mitochondrial Fusion · compound_name
- MolClass ID
- 44499
- InChIKey
- XCHYCELRMQJATG-UHFFFAOYSA-N
- Canonical SMILES
- Nc3nnnn3(NCc1cccc(c1)OCc2ccccc2)
- Standard InChI
- InChI=1S/C15H16N6O/c16-15-18-19-20-21(15)17-10-13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-9,17H,10-11H2,(H2,16,18,20)
- Stored Murcko scaffold
- n1ncn(n1)NCc2cccc(OCc3ccccc3)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.544
- 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 · 4262856