Molecule card · MolClass #47805
17386617
17386617: 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
- 17386617Mitochondrial Fusion · compound_name
- MolClass ID
- 47805
- InChIKey
- WGTGFAJVLXAINF-UHFFFAOYSA-N
- Canonical SMILES
- CCn1cc(cn1)C(=O)NC(Nc2cccc(O)c2)=S
- Standard InChI
- InChI=1S/C13H14N4O2S/c1-2-17-8-9(7-14-17)12(19)16-13(20)15-10-4-3-5-11(18)6-10/h3-8,18H,2H2,1H3,(H2,15,16,19,20)
- Stored Murcko scaffold
- n1cc(c[nH]1)[CH]N[CH]Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.955
- 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 · 17386617