Molecule card · MolClass #40658
4246209
4246209: 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
- 4246209Mitochondrial Fusion · compound_name
- MolClass ID
- 40658
- InChIKey
- UPNUYBBNTYZDPO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3nnc2C(=O)N(C=Nc23)CC(=O)N4CCCC4
- Standard InChI
- InChI=1S/C17H18N6O2/c1-12-4-6-13(7-5-12)23-16-15(19-20-23)17(25)22(11-18-16)10-14(24)21-8-2-3-9-21/h4-7,11H,2-3,8-10H2,1H3
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c3N=CN([CH]c13)C[CH]N4CCCC4
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.
- 4248830#40698
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.127
- 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 · 4246209