Molecule card · MolClass #48170
4244472
4244472: 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
- 4244472Mitochondrial Fusion · compound_name
- MolClass ID
- 48170
- InChIKey
- QGWFIRMVGGSAGY-PXLXIMEGSA-N
- Canonical SMILES
- CN(C)C=Nc2c(nnn2(Cc1ccccc1))C(=O)NCc3ccccc3
- Standard InChI
- InChI=1S/C20H22N6O/c1-25(2)15-22-19-18(20(27)21-13-16-9-5-3-6-10-16)23-24-26(19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,21,27)/b22-15+
- Stored Murcko scaffold
- n1nn(cc1[CH]NCc2ccccc2)Cc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.905
- 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 · 4244472