Molecule card · MolClass #52200
4242098
4242098: 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
- 4242098Mitochondrial Fusion · compound_name
- MolClass ID
- 52200
- InChIKey
- LUAKKOFCERIFEM-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c(cc2oc1ccccc1c23)C(=O)N4CCc5ccccc5(C4)
- Standard InChI
- InChI=1S/C21H18N2O2/c1-22-17(12-19-20(22)16-8-4-5-9-18(16)25-19)21(24)23-11-10-14-6-2-3-7-15(14)13-23/h2-9,12H,10-11,13H2,1H3
- Stored Murcko scaffold
- o1c2ccccc2c3[nH]c(cc13)[CH]N4Cc5ccccc5CC4
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.
- 14734201#51606
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.976
- 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 · 4242098