Molecule card · MolClass #52091
4257642
4257642: 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
- 4257642Mitochondrial Fusion · compound_name
- MolClass ID
- 52091
- InChIKey
- QXRYUGUMVPEQQU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)N2c3cc4OCOc4(cc3(C(C)=CC2(C)(C)))
- Standard InChI
- InChI=1S/C21H21NO4/c1-13-11-21(2,3)22(20(23)14-5-7-15(24-4)8-6-14)17-10-19-18(9-16(13)17)25-12-26-19/h5-11H,12H2,1-4H3
- Stored Murcko scaffold
- O1c2cc3C=CCN([CH]c4ccccc4)c3cc2OC1
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.
- 666642#10796
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.857
- 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 · 4257642