Molecule card · MolClass #36549
14743256
14743256: 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
- 14743256Mitochondrial Fusion · compound_name
- MolClass ID
- 36549
- InChIKey
- HGTYRYJJIMPBLN-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)CSc3nnc2N(N)C(=O)c1ccccc1n23
- Standard InChI
- InChI=1S/C13H13N5OS/c1-8(2)7-20-13-16-15-12-17(13)10-6-4-3-5-9(10)11(19)18(12)14/h3-6H,1,7,14H2,2H3
- Stored Murcko scaffold
- n1nc2ncc3ccccc3n2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.404
- 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 · 14743256