Molecule card · MolClass #44993
4246061
4246061: 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
- 4246061Mitochondrial Fusion · compound_name
- MolClass ID
- 44993
- InChIKey
- SRQHTJJNRLWMET-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C=Nc2c(nnn2(c1ccc(F)cc1))C3(=O))NCC4CCCO4
- Standard InChI
- InChI=1S/C17H17FN6O3/c18-11-3-5-12(6-4-11)24-16-15(21-22-24)17(26)23(10-20-16)9-14(25)19-8-13-2-1-7-27-13/h3-6,10,13H,1-2,7-9H2,(H,19,25)
- Stored Murcko scaffold
- n1nn(c2N=CN([CH]c12)C[CH]NCC3OCCC3)-c4ccccc4
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
- 8
- 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
- 101.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.556
- 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 · 4246061