Molecule card · MolClass #46592
24783664
24783664: 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
- 24783664Mitochondrial Fusion · compound_name
- MolClass ID
- 46592
- InChIKey
- WXNBTTIIVKSYFK-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(C)cc4(NC(=O)c1cc2nc(cc(n2(n1))C(F)(F)F)c3ccco3)
- Standard InChI
- InChI=1S/C17H13F3N6O2/c1-9-12(8-25(2)23-9)22-16(27)11-7-15-21-10(13-4-3-5-28-13)6-14(17(18,19)20)26(15)24-11/h3-8H,1-2H3,(H,22,27)
- Stored Murcko scaffold
- n1cc(c[nH]1)N[CH]c2nn3ccc(nc3c2)-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
- 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
- 90.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.252
- 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 · 24783664