Molecule card · MolClass #50646
17506204
17506204: 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
- 17506204Mitochondrial Fusion · compound_name
- MolClass ID
- 50646
- InChIKey
- QWKBQUCRFJNCKS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN3C(N)=C(C(=O)COC(=O)c2cc(nc1c2(cccc1C(F)(F)F))C(F)(F)F)C(=O)N(C)C3(=O)
- Standard InChI
- InChI=1S/C23H20F6N4O5/c1-10(2)8-33-18(30)16(19(35)32(3)21(33)37)14(34)9-38-20(36)12-7-15(23(27,28)29)31-17-11(12)5-4-6-13(17)22(24,25)26/h4-7,10H,8-9,30H2,1-3H3
- Stored Murcko scaffold
- n1cncc(c1)[CH]CO[CH]c2ccnc3ccccc32
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 546.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.848
- 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 · 17506204