Molecule card · MolClass #52389
859228
859228: 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
- 859228Mitochondrial Fusion · compound_name
- MolClass ID
- 52389
- InChIKey
- OPNSQROIYSQIMR-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOc1ccc(cc1(OC))C2C3CN(CC=C3(C(C#N)=C(N)C2(C#N)(C#N)))C(=O)OCC
- Standard InChI
- InChI=1S/C26H29N5O4/c1-4-6-11-35-21-8-7-17(12-22(21)33-3)23-20-14-31(25(32)34-5-2)10-9-18(20)19(13-27)24(30)26(23,15-28)16-29/h7-9,12,20,23H,4-6,10-11,14,30H2,1-3H3
- Stored Murcko scaffold
- [N]1CC=C2C=CCC(c3ccccc3)C2C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.622
- 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 · 859228