Molecule card · MolClass #45316
24822084
24822084: 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
- 24822084Mitochondrial Fusion · compound_name
- MolClass ID
- 45316
- InChIKey
- JNLKUIBRIOLPQT-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)NCc2c(C)c(C)n(Cc1ccccc1)c2n3cccc3
- Standard InChI
- InChI=1S/C21H25N3O/c1-4-20(25)22-14-19-16(2)17(3)24(15-18-10-6-5-7-11-18)21(19)23-12-8-9-13-23/h5-13H,4,14-15H2,1-3H3,(H,22,25)
- Stored Murcko scaffold
- c1ccc(cc1)Cn2cccc2-n3cccc3
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.
- 24822118#33357
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.015
- 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 · 24822084