Molecule card · MolClass #50016
22407554
22407554: 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
- 22407554Mitochondrial Fusion · compound_name
- MolClass ID
- 50016
- InChIKey
- KGCACXSWZYRARR-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc4c(cc2(NC(=O)C(C)NCc1ccccc1))oc3ccccc34
- Standard InChI
- InChI=1S/C23H22N2O3/c1-15(24-14-16-8-4-3-5-9-16)23(26)25-19-13-21-18(12-22(19)27-2)17-10-6-7-11-20(17)28-21/h3-13,15,24H,14H2,1-2H3,(H,25,26)
- Stored Murcko scaffold
- o1c2ccccc2c3ccc(cc13)N[CH]CNCc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.112
- 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 · 22407554