Molecule card · MolClass #36177
17504732
17504732: 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
- 17504732Mitochondrial Fusion · compound_name
- MolClass ID
- 36177
- InChIKey
- FPJQGFLUORYYPE-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc4CC[n+]5cc2c(ccc1OCOc12)cc5(c4(cc3(OC)))
- Standard InChI
- InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
- Stored Murcko scaffold
- O1c2ccc3cc4-c5ccccc5CC[n+]4cc3c2OC1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.701
- 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 · 17504732