Molecule card · MolClass #51121
17406703
17406703: 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
- 17406703Mitochondrial Fusion · compound_name
- MolClass ID
- 51121
- InChIKey
- HHDPDXXEHLYHLK-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)Nc1ccc(cc1)c2nnc(n2(CC))SCc3ccc(cc3)C(=O)Nc4nccs4
- Standard InChI
- InChI=1S/C24H24N6O2S2/c1-3-20(31)26-19-11-9-17(10-12-19)21-28-29-24(30(21)4-2)34-15-16-5-7-18(8-6-16)22(32)27-23-25-13-14-33-23/h5-14H,3-4,15H2,1-2H3,(H,26,31)(H,25,27,32)
- Stored Murcko scaffold
- n1nc([nH]c1SCc2ccc(cc2)[CH]Nc3nccs3)-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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.619 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.976
- 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 · 17406703