Molecule card · MolClass #45120
24799121
24799121: 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
- 24799121Mitochondrial Fusion · compound_name
- MolClass ID
- 45120
- InChIKey
- SPQQKZJWCUWIJV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1(CCCN(C1)C(=O)c2ccnn2(C))(Cc3ccccc3(C))
- Standard InChI
- InChI=1S/C21H27N3O3/c1-4-27-20(26)21(14-17-9-6-5-8-16(17)2)11-7-13-24(15-21)19(25)18-10-12-22-23(18)3/h5-6,8-10,12H,4,7,11,13-15H2,1-3H3
- Stored Murcko scaffold
- n1ccc([CH]N2CCCC(Cc3ccccc3)C2)[nH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.9
- 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 · 24799121