Molecule card · MolClass #48099
24779514
24779514: 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
- 24779514Mitochondrial Fusion · compound_name
- MolClass ID
- 48099
- InChIKey
- OIRCQNUXBXXOEQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(C=2OC(CO)=CC(=O)C=2(O))C=3OC(CO)=CC(=O)C=3(O)
- Standard InChI
- InChI=1S/C20H18O9/c1-27-11-4-2-10(3-5-11)16(19-17(25)14(23)6-12(8-21)28-19)20-18(26)15(24)7-13(9-22)29-20/h2-7,16,21-22,25-26H,8-9H2,1H3
- Stored Murcko scaffold
- O1C=C[CH]C=C1C(C=2OC=C[CH]C2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.075
- 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 · 24779514