Molecule card · MolClass #45948
4263815
4263815: 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
- 4263815Mitochondrial Fusion · compound_name
- MolClass ID
- 45948
- InChIKey
- IAQKICVOLFFXHO-UHFFFAOYSA-N
- Canonical SMILES
- CC(O)c1cccc(c1)NC2=CC(=O)CC(C)(C)C2
- Standard InChI
- InChI=1S/C16H21NO2/c1-11(18)12-5-4-6-13(7-12)17-14-8-15(19)10-16(2,3)9-14/h4-8,11,17-18H,9-10H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2=C[CH]CCC2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.628
- 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 · 4263815