Molecule card · MolClass #52136
4252119
4252119: 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
- 4252119Mitochondrial Fusion · compound_name
- MolClass ID
- 52136
- InChIKey
- LYXFRQBJISNWGP-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CCC(C(=O)NCC1CCCO1)N3(Cc2ccccc2Cl)
- Standard InChI
- InChI=1S/C17H21ClN2O3/c18-14-6-2-1-4-12(14)11-20-15(7-8-16(20)21)17(22)19-10-13-5-3-9-23-13/h1-2,4,6,13,15H,3,5,7-11H2,(H,19,22)
- Stored Murcko scaffold
- O1CCCC1CN[CH]C2N([CH]CC2)Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.814 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.79
- 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 · 4252119