Molecule card · MolClass #41816
849320
849320: 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
- 849320Mitochondrial Fusion · compound_name
- MolClass ID
- 41816
- InChIKey
- ZZQWLHXSTUPZCE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C3C(=C(C)N=C2CCCC(O)=C23)C(=O)Nc4ccccc4(C)
- Standard InChI
- InChI=1S/C23H24N2O3/c1-13-7-4-5-8-16(13)25-23(27)20-15(3)24-17-9-6-10-18(26)21(17)22(20)19-12-11-14(2)28-19/h4-5,7-8,11-12,22,26H,6,9-10H2,1-3H3,(H,25,27)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)C(c3occc3)C4=CCCCC14
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.
- 852034#40965
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.162
- 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 · 849320