Molecule card · MolClass #36900
17412938
17412938: 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
- 17412938Mitochondrial Fusion · compound_name
- MolClass ID
- 36900
- InChIKey
- VZTJAPXJLBMTAU-OQFOIZHKSA-N
- Canonical SMILES
- CC(=CCc1c(O)cc2OC(C)=CC(=O)c2(c1(O)))COC3OC(CO)C(O)C(O)C3(O)
- Standard InChI
- InChI=1S/C21H26O10/c1-9(8-29-21-20(28)19(27)18(26)15(7-22)31-21)3-4-11-12(23)6-14-16(17(11)25)13(24)5-10(2)30-14/h3,5-6,15,18-23,25-28H,4,7-8H2,1-2H3/b9-3-
- Stored Murcko scaffold
- O1C=C[CH]c2cc(ccc12)CC=CCOC3OCCCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 166.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.218
- 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 · 17412938