Molecule card · MolClass #47497
24820988
24820988: 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
- 24820988Mitochondrial Fusion · compound_name
- MolClass ID
- 47497
- InChIKey
- IYNKJWHAKFHMJV-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=CC=CN(CC(=O)c1ccc(cc1Cl)Cl)C2(=O)
- Standard InChI
- InChI=1S/C15H11Cl2NO4/c1-22-15(21)11-3-2-6-18(14(11)20)8-13(19)10-5-4-9(16)7-12(10)17/h2-7H,8H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]CN2[CH]C=CC=C2
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.
- 1916914#12937
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.488
- 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 · 24820988