Molecule card · MolClass #50995
17412237
17412237: 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
- 17412237Mitochondrial Fusion · compound_name
- MolClass ID
- 50995
- InChIKey
- ZBRGIXYLMKBBCL-DHRITJCHSA-N
- Canonical SMILES
- CC(CCc1ccc2OCOc2(c1))=NN=C(N)SC4CC(=O)N(c3ccc(cc3)Cl)C4(=O)
- Standard InChI
- InChI=1S/C22H21ClN4O4S/c1-13(2-3-14-4-9-17-18(10-14)31-12-30-17)25-26-22(24)32-19-11-20(28)27(21(19)29)16-7-5-15(23)6-8-16/h4-10,19H,2-3,11-12H2,1H3,(H2,24,26)/b25-13+
- Stored Murcko scaffold
- N(N=CCCc1ccc2OCOc2c1)=CSC3[CH]N([CH]C3)c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.946 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.294
- 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 · 17412237