Molecule card · MolClass #51326
16953719
16953719: 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
- 16953719Mitochondrial Fusion · compound_name
- MolClass ID
- 51326
- InChIKey
- CYCUGYXZROHKEM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)oc1c5ccccc5(c(O)c(c12)C(c3ccccc3)N4CCOCC4)
- Standard InChI
- InChI=1S/C27H27NO5/c1-3-32-27(30)21-17(2)33-26-20-12-8-7-11-19(20)25(29)23(22(21)26)24(18-9-5-4-6-10-18)28-13-15-31-16-14-28/h4-12,24,29H,3,13-16H2,1-2H3
- Stored Murcko scaffold
- o1ccc2c1c3ccccc3cc2C(c4ccccc4)N5CCOCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.364
- 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 · 16953719