Molecule card · MolClass #36188
17504721
17504721: 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
- 17504721Mitochondrial Fusion · compound_name
- MolClass ID
- 36188
- InChIKey
- HXCGUCZXPFBNRD-DNLMCPORSA-N
- Canonical SMILES
- CC(C)(OC1OC(CO)C(O)C(O)C1(O))C2Cc3cc4C=CC(=O)Oc4(cc3(O2))
- Standard InChI
- InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3c(OC(COC4OCCCC4)C3)cc12
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.632
- 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 · 17504721