Molecule card · MolClass #39703
4248838
4248838: 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
- 4248838Mitochondrial Fusion · compound_name
- MolClass ID
- 39703
- InChIKey
- XGSXQIKWTMLNOB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cccnc1SCC2=CC(=O)N3C=CC=CC3(=N2)
- Standard InChI
- InChI=1S/C17H15N3O3S/c1-2-23-17(22)13-6-5-8-18-16(13)24-11-12-10-15(21)20-9-4-3-7-14(20)19-12/h3-10H,2,11H2,1H3
- Stored Murcko scaffold
- n1ccccc1SCC=2N=C3C=CC=CN3[CH]C2
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.
- 3122505#14810
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.292
- 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 · 4248838