Molecule card · MolClass #42782
4256648
4256648: 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
- 4256648Mitochondrial Fusion · compound_name
- MolClass ID
- 42782
- InChIKey
- LRJYNNMGVQTTRS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3C(C(C)=O)=C(C)Nc2ncnn23
- Standard InChI
- InChI=1S/C16H18N4O3/c1-9-14(10(2)21)15(20-16(19-9)17-8-18-20)11-5-6-12(22-3)13(7-11)23-4/h5-8,15H,1-4H3,(H,17,18,19)
- Stored Murcko scaffold
- n1cnn2c1NC=CC2c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.001
- 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 · 4256648