Molecule card · MolClass #42962
24809657
24809657: 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
- 24809657Mitochondrial Fusion · compound_name
- MolClass ID
- 42962
- InChIKey
- MEPYCFLDZVYGIM-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)Nc3c4ccccc4(nc2c3(CCN2(c1ccccc1)))
- Standard InChI
- InChI=1S/C21H21N3O/c1-2-8-19(25)23-20-16-11-6-7-12-18(16)22-21-17(20)13-14-24(21)15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14H2,1H3,(H,22,23,25)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1N(c4ccccc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.67
- 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 · 24809657