Molecule card · MolClass #41750
7974050
7974050: 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
- 7974050Mitochondrial Fusion · compound_name
- MolClass ID
- 41750
- InChIKey
- KKUUTSSJUPTQTR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c1CCCCn1c3c(ncnc23)NCc4ccccc4
- Standard InChI
- InChI=1S/C20H22N4O2/c1-2-26-20(25)16-15-10-6-7-11-24(15)18-17(16)22-13-23-19(18)21-12-14-8-4-3-5-9-14/h3-5,8-9,13H,2,6-7,10-12H2,1H3,(H,21,22,23)
- Stored Murcko scaffold
- n1cnc(NCc2ccccc2)c3c1cc4n3CCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.232
- 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 · 7974050