Molecule card · MolClass #40913
3714490
3714490: 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
- 3714490Mitochondrial Fusion · compound_name
- MolClass ID
- 40913
- InChIKey
- OHAQDWUKBFBCMX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(F)cc1)N2CCCCC(C2(=O))Sc4nnc3ccccn34
- Standard InChI
- InChI=1S/C19H17FN4O2S/c20-14-9-7-13(8-10-14)17(25)24-12-3-1-5-15(18(24)26)27-19-22-21-16-6-2-4-11-23(16)19/h2,4,6-11,15H,1,3,5,12H2
- Stored Murcko scaffold
- n1nc2ccccn2c1SC3[CH]N([CH]c4ccccc4)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.058
- 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 · 3714490