Molecule card · MolClass #36521
14723829
14723829: 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
- 14723829Mitochondrial Fusion · compound_name
- MolClass ID
- 36521
- InChIKey
- ORKADUSJDCLKCH-BENRWUELSA-N
- Canonical SMILES
- CCOC(O)=C3C(C)=Nc1ncnn1C3(c2cccs2)
- Standard InChI
- InChI=1S/C13H14N4O2S/c1-3-19-12(18)10-8(2)16-13-14-7-15-17(13)11(10)9-5-4-6-20-9/h4-7,11,18H,3H2,1-2H3/b12-10-
- Stored Murcko scaffold
- n1cnn2c1N=C[CH]C2c3sccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.327
- 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 · 14723829