Molecule card · MolClass #45309
858902
858902: 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
- 858902Mitochondrial Fusion · compound_name
- MolClass ID
- 45309
- InChIKey
- LIXULFRCSDQOQQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3C(C#N)=C(C)N=C2c4ccccc4(C(O)=C23)
- Standard InChI
- InChI=1S/C21H16N2O2/c1-12-17(11-22)18(13-7-9-14(25-2)10-8-13)19-20(23-12)15-5-3-4-6-16(15)21(19)24/h3-10,18,24H,1-2H3
- Stored Murcko scaffold
- N=1C=CC(c2ccccc2)C3=Cc4ccccc4C13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 65.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.234
- 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 · 858902