Molecule card · MolClass #46280
17513610
17513610: 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
- 17513610Mitochondrial Fusion · compound_name
- MolClass ID
- 46280
- InChIKey
- WCCPWIIVOLECPJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)OCc1ccccc1)C(=O)Oc3cc4OC(=O)C=C(c2ccccc2)c4(cc3Cl)
- Standard InChI
- InChI=1S/C26H20ClNO6/c1-16(28-26(31)32-15-17-8-4-2-5-9-17)25(30)34-23-14-22-20(12-21(23)27)19(13-24(29)33-22)18-10-6-3-7-11-18/h2-14,16H,15H2,1H3,(H,28,31)
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc2)c3ccc(O[CH]CN[CH]OCc4ccccc4)cc13
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.
- 17412323#47597
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.894 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.618
- 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 · 17513610