Molecule card · MolClass #41600
849713
849713: 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
- 849713Mitochondrial Fusion · compound_name
- MolClass ID
- 41600
- InChIKey
- LXZNLIFWDLPZFL-YRNVUSSQSA-N
- Canonical SMILES
- CC(=Cc1ccco1)C3C(C#N)=C(N)OC=2CC(C)(C)CC(=O)C=23
- Standard InChI
- InChI=1S/C19H20N2O3/c1-11(7-12-5-4-6-23-12)16-13(10-20)18(21)24-15-9-19(2,3)8-14(22)17(15)16/h4-7,16H,8-9,21H2,1-3H3/b11-7+
- Stored Murcko scaffold
- o1cccc1C=CC2C=COC3=C2[CH]CCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.898
- 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 · 849713