Molecule card · MolClass #50372
17514765
17514765: 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
- 17514765Mitochondrial Fusion · compound_name
- MolClass ID
- 50372
- InChIKey
- UCXQBQPSKTUKRS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nnc(o1)C2COc3ccccc3(O2))c4ccc(F)cc4
- Standard InChI
- InChI=1S/C17H12FN3O4/c18-11-7-5-10(6-8-11)15(22)19-17-21-20-16(25-17)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2,(H,19,21,22)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2ccccc2)C3Oc4ccccc4OC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.738
- 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 · 17514765