Molecule card · MolClass #46778
4242744
4242744: 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
- 4242744Mitochondrial Fusion · compound_name
- MolClass ID
- 46778
- InChIKey
- GLKXLDLPGRBGNC-FYJGNVAPSA-N
- Canonical SMILES
- N#Cc3c(O)ncc(C=NCCN1CCOCC1)c3(Nc2ccccc2)
- Standard InChI
- InChI=1S/C19H21N5O2/c20-12-17-18(23-16-4-2-1-3-5-16)15(14-22-19(17)25)13-21-6-7-24-8-10-26-11-9-24/h1-5,13-14H,6-11H2,(H2,22,23,25)/b21-13+
- Stored Murcko scaffold
- n1ccc(Nc2ccccc2)c(c1)C=NCCN3CCOCC3
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
- 7
- 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
- 93.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.384
- 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 · 4242744