Molecule card · MolClass #50804
17432752
17432752: 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
- 17432752Mitochondrial Fusion · compound_name
- MolClass ID
- 50804
- InChIKey
- NUFDHWUEKBIADG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCC4OC2OC1(CCCCC1)OC2C5OC3(CCCCC3)OC45)c6ccccc6
- Standard InChI
- InChI=1S/C25H32O7/c26-22(17-10-4-1-5-11-17)27-16-18-19-20(30-24(29-19)12-6-2-7-13-24)21-23(28-18)32-25(31-21)14-8-3-9-15-25/h1,4-5,10-11,18-21,23H,2-3,6-9,12-16H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)CC2OC3OC4(OC3C5OC6(OC25)CCCCC6)CCCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.618
- 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 · 17432752