Molecule card · MolClass #46881
24784473
24784473: 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
- 24784473Mitochondrial Fusion · compound_name
- MolClass ID
- 46881
- InChIKey
- GELZXFQZAOXTDI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2cnn(Cc1ccc(F)cc1)c2)c3cc(on3)c4ccco4
- Standard InChI
- InChI=1S/C18H13FN4O3/c19-13-5-3-12(4-6-13)10-23-11-14(9-20-23)21-18(24)15-8-17(26-22-15)16-2-1-7-25-16/h1-9,11H,10H2,(H,21,24)
- Stored Murcko scaffold
- n1oc(cc1[CH]Nc2cnn(c2)Cc3ccccc3)-c4occc4
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.
- 24783025#41628
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.057
- 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 · 24784473