Molecule card · MolClass #43044
24786236
24786236: 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
- 24786236Mitochondrial Fusion · compound_name
- MolClass ID
- 43044
- InChIKey
- WWJNLUKESRQLLH-HNNXBMFYSA-N
- Canonical SMILES
- CCCCN(C)C(=O)c3nc1ccccn1c3(CN2CCCC2(C(=O)OC))
- Standard InChI
- InChI=1S/C20H28N4O3/c1-4-5-11-22(2)19(25)18-16(24-13-7-6-10-17(24)21-18)14-23-12-8-9-15(23)20(26)27-3/h6-7,10,13,15H,4-5,8-9,11-12,14H2,1-3H3/t15-/m0/s1
- Stored Murcko scaffold
- n1cc(n2ccccc12)CN3CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.982
- 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 · 24786236