Molecule card · MolClass #47127
844861
844861: 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
- 844861Mitochondrial Fusion · compound_name
- MolClass ID
- 47127
- InChIKey
- YRNUCMHATLTWLR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCn1ccnc1)c3cn(Cc2ccc(F)cc2)nn3
- Standard InChI
- InChI=1S/C16H17FN6O/c17-14-4-2-13(3-5-14)10-23-11-15(20-21-23)16(24)19-6-1-8-22-9-7-18-12-22/h2-5,7,9,11-12H,1,6,8,10H2,(H,19,24)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]c2nnn(c2)Cc3ccccc3
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.
- 14726466#40728
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.663
- 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 · 844861