Molecule card · MolClass #42903
22412466
22412466: 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
- 22412466Mitochondrial Fusion · compound_name
- MolClass ID
- 42903
- InChIKey
- IBELVYVTRSBECF-STZFKDTASA-N
- Canonical SMILES
- CC(=NO)C3=C(O)C(C)=C(c1ccccc1)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C20H18N2O3/c1-13-18(15-9-5-3-6-10-15)22(16-11-7-4-8-12-16)20(24)17(19(13)23)14(2)21-25/h3-12,23,25H,1-2H3/b21-14-
- Stored Murcko scaffold
- c1ccc(cc1)C2=CC=C[CH]N2c3ccccc3
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
- 73.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.686
- 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 · 22412466