Molecule card · MolClass #52459
851933
851933: 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
- 851933Mitochondrial Fusion · compound_name
- MolClass ID
- 52459
- InChIKey
- QLYRCNUDUMNWHD-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)Cn4nnnc4(C(c2cccs2)N3CCCCCC3)
- Standard InChI
- InChI=1S/C19H22FN5S/c20-16-9-7-15(8-10-16)14-25-19(21-22-23-25)18(17-6-5-13-26-17)24-11-3-1-2-4-12-24/h5-10,13,18H,1-4,11-12,14H2
- Stored Murcko scaffold
- n1nc(n(n1)Cc2ccccc2)C(c3sccc3)N4CCCCCC4
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.
- 6603029#9994
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.701
- 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 · 851933