Molecule card · MolClass #38027
4247839
4247839: 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
- 4247839Mitochondrial Fusion · compound_name
- MolClass ID
- 38027
- InChIKey
- VAAFWMASRDVMQF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2c(N)c1ccncc1s2
- Standard InChI
- InChI=1S/C9H8N2O2S/c1-13-9(12)8-7(10)5-2-3-11-4-6(5)14-8/h2-4H,10H2,1H3
- Stored Murcko scaffold
- n1ccc2ccsc2c1
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
- 4
- 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
- 93.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.043
- 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 · 4247839