Molecule card · MolClass #47437
14721034
14721034: 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
- 14721034Mitochondrial Fusion · compound_name
- MolClass ID
- 47437
- InChIKey
- DCNZRLXCCLYMKA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1nnc(n1)c2cccs2)NCCc3ccccc3
- Standard InChI
- InChI=1S/C15H15N5OS/c21-14(16-9-8-12-5-2-1-3-6-12)11-20-18-15(17-19-20)13-7-4-10-22-13/h1-7,10H,8-9,11H2,(H,16,21)
- Stored Murcko scaffold
- n1nn(nc1-c2sccc2)C[CH]NCCc3ccccc3
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.
No other molecules currently have this stored scaffold.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.38
- 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 · 14721034