Molecule card · MolClass #47508
850609
850609: 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
- 850609Mitochondrial Fusion · compound_name
- MolClass ID
- 47508
- InChIKey
- QFRCQATWQYEEHX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccn1)c2c(O)nc3CCCCc3(c2(O))
- Standard InChI
- InChI=1S/C16H17N3O3/c20-14-11-6-1-2-7-12(11)19-16(22)13(14)15(21)18-9-10-5-3-4-8-17-10/h3-5,8H,1-2,6-7,9H2,(H,18,21)(H2,19,20,22)
- Stored Murcko scaffold
- n1ccccc1CN[CH]c2cnc3c(c2)CCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.272
- 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 · 850609