Molecule card · MolClass #44003
4241094
4241094: 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
- 4241094Mitochondrial Fusion · compound_name
- MolClass ID
- 44003
- InChIKey
- LTQATRDGZPXAKD-SFQUDFHCSA-N
- Canonical SMILES
- CC(C)OC(O)=C3C(C)=Nc1nc(nc(O)c1C3(c2ccncc2))SC
- Standard InChI
- InChI=1S/C18H20N4O3S/c1-9(2)25-17(24)12-10(3)20-15-14(16(23)22-18(21-15)26-4)13(12)11-5-7-19-8-6-11/h5-9,13,24H,1-4H3,(H,21,22,23)/b17-12+
- Stored Murcko scaffold
- n1ccc(cc1)C2[CH]C=Nc3ncncc32
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.776
- 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 · 4241094