Molecule card · MolClass #39369
24841451
24841451: 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
- 24841451Mitochondrial Fusion · compound_name
- MolClass ID
- 39369
- InChIKey
- ODBRNZZJSYPIDI-UHFFFAOYSA-N
- Canonical SMILES
- OCC1OC(C(O)C(O)C1(O))c2c(O)cc3OC(=CC(=O)c3(c2(O)))c4ccc(O)c(O)c4
- Standard InChI
- InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2
- Stored Murcko scaffold
- O1C(=C[CH]c2cc(ccc12)C3OCCCC3)c4ccccc4
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 197.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.369
- 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 · 24841451