Molecule card · MolClass #46950
4248180
4248180: 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
- 4248180Mitochondrial Fusion · compound_name
- MolClass ID
- 46950
- InChIKey
- XQMDJDMBZXVGDJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)n3nncc3(c2ccco2))c4cccc(F)c4
- Standard InChI
- InChI=1S/C19H13FN4O2/c20-14-4-1-3-13(11-14)19(25)22-15-6-8-16(9-7-15)24-17(12-21-23-24)18-5-2-10-26-18/h1-12H,(H,22,25)
- Stored Murcko scaffold
- n1nn(-c2ccc(cc2)N[CH]c3ccccc3)c(c1)-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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3
- 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 · 4248180