Molecule card · MolClass #42219
4264703
4264703: 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
- 4264703Mitochondrial Fusion · compound_name
- MolClass ID
- 42219
- InChIKey
- ARLRETKXELSOBP-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CSC2=NC(O)=CC(=O)N2(c1ccccc1)
- Standard InChI
- InChI=1S/C12H11N3O3S/c13-9(16)7-19-12-14-10(17)6-11(18)15(12)8-4-2-1-3-5-8/h1-6,17H,7H2,(H2,13,16)
- Stored Murcko scaffold
- N=1C=C[CH]N(C1)c2ccccc2
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
- 6
- 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
- 121.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.044
- 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 · 4264703