Molecule card · MolClass #50262
22401076
22401076: 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
- 22401076Mitochondrial Fusion · compound_name
- MolClass ID
- 50262
- InChIKey
- KTMNXELORYZTQF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)CC(c1ccccc1)c2ccccc2)NCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C24H22ClNO3/c25-21-13-11-18(12-14-21)16-26-23(27)17-29-24(28)15-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,26,27)
- Stored Murcko scaffold
- O([CH]CC(c1ccccc1)c2ccccc2)C[CH]NCc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.89 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.933
- 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 · 22401076