Molecule card · MolClass #38448
864848
864848: 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
- 864848Mitochondrial Fusion · compound_name
- MolClass ID
- 38448
- InChIKey
- UWTOUOQQPQIUCA-JQIJEIRASA-N
- Canonical SMILES
- CCCC3=Nc1ncnn1C(c2ccc(F)cc2)C3(=C(O)OCC)
- Standard InChI
- InChI=1S/C17H19FN4O2/c1-3-5-13-14(16(23)24-4-2)15(11-6-8-12(18)9-7-11)22-17(21-13)19-10-20-22/h6-10,15,23H,3-5H2,1-2H3/b16-14+
- Stored Murcko scaffold
- n1cnn2c1N=C[CH]C2c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.248
- 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 · 864848