Molecule card · MolClass #45854
4264681
4264681: 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
- 4264681Mitochondrial Fusion · compound_name
- MolClass ID
- 45854
- InChIKey
- XOYVAMKGLQEHKA-ONEGZZNKSA-N
- Canonical SMILES
- CC=Cc2ccc(OCCn1cncn1)c(c2)OC
- Standard InChI
- InChI=1S/C14H17N3O2/c1-3-4-12-5-6-13(14(9-12)18-2)19-8-7-17-11-15-10-16-17/h3-6,9-11H,7-8H2,1-2H3/b4-3+
- Stored Murcko scaffold
- n1cnn(c1)CCOc2ccccc2
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.
- 4259853#39927
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.575
- 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 · 4264681