Molecule card · MolClass #41591
848914
848914: 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
- 848914Mitochondrial Fusion · compound_name
- MolClass ID
- 41591
- InChIKey
- PDGWLXMAHRVODU-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C3=C(C1)OC(N)=C(C#N)C3(C#Cc2ccccc2))
- Standard InChI
- InChI=1S/C20H18N2O2/c1-20(2)10-16(23)18-14(9-8-13-6-4-3-5-7-13)15(12-21)19(22)24-17(18)11-20/h3-7,14H,10-11,22H2,1-2H3
- Stored Murcko scaffold
- C(#CC1C=COC2=C1[CH]CCC2)c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.194
- 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 · 848914