Molecule card · MolClass #36011
24800816
24800816: 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
- 24800816Mitochondrial Fusion · compound_name
- MolClass ID
- 36011
- InChIKey
- JELCPWYOQCRRGM-HARLFGEKSA-N
- Canonical SMILES
- CCCn1ncc(c1(C))C3CC5CN(Cc2cccc(c2)Cl)C(=O)C45(CCCN34)
- Standard InChI
- InChI=1S/C23H29ClN4O/c1-3-9-28-16(2)20(13-25-28)21-12-18-15-26(14-17-6-4-7-19(24)11-17)22(29)23(18)8-5-10-27(21)23/h4,6-7,11,13,18,21H,3,5,8-10,12,14-15H2,1-2H3/t18-,21-,23-/m0/s1
- Stored Murcko scaffold
- n1cc(c[nH]1)C2N3CCCC43[CH]N(Cc5ccccc5)CC4C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.956 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.535
- 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 · 24800816