Molecule card · MolClass #47212
22406363
22406363: 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
- 22406363Mitochondrial Fusion · compound_name
- MolClass ID
- 47212
- InChIKey
- QCVIGVDAUAECMV-NGYBGAFCSA-N
- Canonical SMILES
- O=C(Cn1ccc(n1)C(F)(F)F)NN=Cc2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C14H11F3N4O3/c15-14(16,17)12-3-4-21(20-12)7-13(22)19-18-6-9-1-2-10-11(5-9)24-8-23-10/h1-6H,7-8H2,(H,19,22)/b18-6+
- Stored Murcko scaffold
- N(=Cc1ccc2OCOc2c1)N[CH]Cn3nccc3
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.705
- 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 · 22406363