Molecule card · MolClass #36133
22405487
22405487: 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
- 22405487Mitochondrial Fusion · compound_name
- MolClass ID
- 36133
- InChIKey
- ALEQYOXVXJKFOM-MKKAWSSWSA-N
- Canonical SMILES
- CC(C)(OC1OC(CO)C(O)C(O)C1(O))C3Oc4ccc2C=CC(=O)Oc2c4(C3(O))
- Standard InChI
- InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10?,13?,14-,15?,16?,18+,19?/m1/s1
- Stored Murcko scaffold
- O1[CH]C=Cc2ccc3OC(COC4OCCCC4)Cc3c12
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
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.132
- 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 · 22405487