Molecule card · MolClass #44443
24812583
24812583: 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
- 24812583Mitochondrial Fusion · compound_name
- MolClass ID
- 44443
- InChIKey
- QKCWRQZHQLQNEA-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N4C(=O)C5ON(c2ccccc2)C(c3ccco3)C5(C4(=O))
- Standard InChI
- InChI=1S/C23H20N2O5/c1-2-28-17-12-10-15(11-13-17)24-22(26)19-20(18-9-6-14-29-18)25(30-21(19)23(24)27)16-7-4-3-5-8-16/h3-14,19-21H,2H2,1H3
- Stored Murcko scaffold
- o1cccc1C2N(OC3[CH]N([CH]C32)c4ccccc4)c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.546
- 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 · 24812583