Molecule card · MolClass #47229
845224
845224: 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
- 845224Mitochondrial Fusion · compound_name
- MolClass ID
- 47229
- InChIKey
- PDKIQXOZUHCTAE-GDNBJRDFSA-N
- Canonical SMILES
- COC(O)=C3C(C)=NC1=C(C(=O)N(C)C(=O)N1(C))C3(c2cccs2)
- Standard InChI
- InChI=1S/C16H17N3O4S/c1-8-10(15(21)23-4)11(9-6-5-7-24-9)12-13(17-8)18(2)16(22)19(3)14(12)20/h5-7,11,21H,1-4H3/b15-10-
- Stored Murcko scaffold
- n1cnc2N=C[CH]C(c3sccc3)c2c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.133
- 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 · 845224