Molecule card · MolClass #43676
4242240
4242240: 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
- 4242240Mitochondrial Fusion · compound_name
- MolClass ID
- 43676
- InChIKey
- CXQVCUBHLQJWOT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cn(CC(=O)Nc1ccc2OCCOc2(c1))nn3
- Standard InChI
- InChI=1S/C15H16N4O5/c1-2-22-15(21)11-8-19(18-17-11)9-14(20)16-10-3-4-12-13(7-10)24-6-5-23-12/h3-4,7-8H,2,5-6,9H2,1H3,(H,16,20)
- Stored Murcko scaffold
- n1nn(cc1)C[CH]Nc2ccc3OCCOc3c2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.422
- 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 · 4242240