Molecule card · MolClass #38516
846798
846798: 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
- 846798Mitochondrial Fusion · compound_name
- MolClass ID
- 38516
- InChIKey
- UWNPMEZLQWIMBD-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C2=CC(=O)c3c(C)oc(C)c3(C(=C2)OC)
- Standard InChI
- InChI=1S/C19H18O5/c1-10-18-15(21)7-13(9-17(23-4)19(18)11(2)24-10)12-5-6-14(20)16(8-12)22-3/h5-9,20H,1-4H3
- Stored Murcko scaffold
- o1cc2C=CC(=C[CH]c2c1)c3ccccc3
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.
- 849596#31831
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.998
- 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 · 846798