Molecule card · MolClass #51751
14729547
14729547: 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
- 14729547Mitochondrial Fusion · compound_name
- MolClass ID
- 51751
- InChIKey
- LHMCRDKWPIDZSX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)OCCSc2nc(NC(C)C)nc(NC(C)C)n2
- Standard InChI
- InChI=1S/C18H27N5OS/c1-12(2)19-16-21-17(20-13(3)4)23-18(22-16)25-11-10-24-15-8-6-14(5)7-9-15/h6-9,12-13H,10-11H2,1-5H3,(H2,19,20,21,22,23)
- Stored Murcko scaffold
- n1cnc(nc1)SCCOc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.343
- 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 · 14729547