Molecule card · MolClass #37417
4252061
4252061: 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
- 4252061Mitochondrial Fusion · compound_name
- MolClass ID
- 37417
- InChIKey
- ZAYAAUVOBMWYEE-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)Nc1nonc1c3nc2ccccc2n3N(C(=O)CC)C(=O)CC
- Standard InChI
- InChI=1S/C18H20N6O4/c1-4-13(25)20-17-16(21-28-22-17)18-19-11-9-7-8-10-12(11)23(18)24(14(26)5-2)15(27)6-3/h7-10H,4-6H2,1-3H3,(H,20,22,25)
- Stored Murcko scaffold
- n1onc(c1)-c2nc3ccccc3[nH]2
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.
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.091
- 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 · 4252061