Molecule card · MolClass #50193
22404962
22404962: 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
- 22404962Mitochondrial Fusion · compound_name
- MolClass ID
- 50193
- InChIKey
- TYGAKDNIFDQMST-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2nn(C)c(C(=O)Nc1ccc(cc1)C(C)(C)C)c2Cl
- Standard InChI
- InChI=1S/C18H24ClN3O/c1-6-7-14-15(19)16(22(5)21-14)17(23)20-13-10-8-12(9-11-13)18(2,3)4/h8-11H,6-7H2,1-5H3,(H,20,23)
- Stored Murcko scaffold
- n1ccc([CH]Nc2ccccc2)[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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.856 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.978
- 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 · 22404962