Molecule card · MolClass #42706
4258830
4258830: 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
- 4258830Mitochondrial Fusion · compound_name
- MolClass ID
- 42706
- InChIKey
- XHBJPSXYJNOHLU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(cs1)C(=O)NC3=C(C)N(C)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C17H17N3O2S/c1-11-9-13(10-23-11)16(21)18-15-12(2)19(3)20(17(15)22)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,18,21)
- Stored Murcko scaffold
- s1ccc(c1)[CH]NC2=CNN([CH]2)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.252
- 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 · 4258830