Molecule card · MolClass #37759
4259658
4259658: 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
- 4259658Mitochondrial Fusion · compound_name
- MolClass ID
- 37759
- InChIKey
- ZRUUHKDLWPMVIM-UHFFFAOYSA-N
- Canonical SMILES
- OC=3CC(CC4=Nc1nc(nn1C(c2ccccc2)C=34)C(F)(F)F)c5ccco5
- Standard InChI
- InChI=1S/C20H15F3N4O2/c21-20(22,23)18-25-19-24-13-9-12(15-7-4-8-29-15)10-14(28)16(13)17(27(19)26-18)11-5-2-1-3-6-11/h1-8,12,17,28H,9-10H2
- Stored Murcko scaffold
- n1cnn2c1N=C3C(=CCC(c4occc4)C3)C2c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.805
- 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 · 4259658