Molecule card · MolClass #39927
4259853
4259853: 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
- 4259853Mitochondrial Fusion · compound_name
- MolClass ID
- 39927
- InChIKey
- BUHCPLHZSRYIBX-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc2cc(C)cc(C)c2(OCCn1cncn1)
- Standard InChI
- InChI=1S/C15H19N3O/c1-4-5-14-9-12(2)8-13(3)15(14)19-7-6-18-11-16-10-17-18/h4,8-11H,1,5-7H2,2-3H3
- 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.
- 4264681#45854
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
- 39.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.212
- 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 · 4259853