Molecule card · MolClass #46216
852038
852038: 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
- 852038Mitochondrial Fusion · compound_name
- MolClass ID
- 46216
- InChIKey
- HSRKTALGGYHIPX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2cnn(Cc1ccc(F)cc1)c2)c3cc4nc(cc(n4(n3))C(F)(F)F)c5ccco5
- Standard InChI
- InChI=1S/C22H14F4N6O2/c23-14-5-3-13(4-6-14)11-31-12-15(10-27-31)28-21(33)17-9-20-29-16(18-2-1-7-34-18)8-19(22(24,25)26)32(20)30-17/h1-10,12H,11H2,(H,28,33)
- Stored Murcko scaffold
- n1cc(cn1Cc2ccccc2)N[CH]c3nn4ccc(nc4c3)-c5occc5
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.942
- 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 · 852038