Molecule card · MolClass #40559
22405514
22405514: 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
- 22405514Mitochondrial Fusion · compound_name
- MolClass ID
- 40559
- InChIKey
- DNXJKXABJCBGPY-ANVWEOPZSA-N
- Canonical SMILES
- OCC3OC(OC=2C(=O)C=COC=2(COC(=O)C=Cc1ccc(O)cc1))C(O)C(O)C3(O)
- Standard InChI
- InChI=1S/C21H22O11/c22-9-14-17(26)18(27)19(28)21(31-14)32-20-13(24)7-8-29-15(20)10-30-16(25)6-3-11-1-4-12(23)5-2-11/h1-8,14,17-19,21-23,26-28H,9-10H2/b6-3+/t14?,17-,18+,19+,21+/m1/s1
- Stored Murcko scaffold
- O1C=C[CH]C(OC2OCCCC2)=C1CO[CH]C=Cc3ccccc3
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 172.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.458
- 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 · 22405514