Molecule card · MolClass #37891
4252394
4252394: 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
- 4252394Mitochondrial Fusion · compound_name
- MolClass ID
- 37891
- InChIKey
- GRPHSYWFCLHLGG-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=CC(=O)N=C2N3(N=C(c1ccccc1)S2)
- Standard InChI
- InChI=1S/C13H9N3O3S/c1-19-12(18)9-7-10(17)14-13-16(9)15-11(20-13)8-5-3-2-4-6-8/h2-7H,1H3
- Stored Murcko scaffold
- N=1[CH]C=CN2N=C(SC12)c3ccccc3
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.
- 4243703#38615
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.35
- 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 · 4252394