Molecule card · MolClass #10939
659578
659578: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 659578HSP90 PPI Inhibition · compound_name858233Mitochondrial Fusion · compound_name
- MolClass ID
- 10939
- InChIKey
- HQVCKHDUVHSNFC-UHFFFAOYSA-N
- Canonical SMILES
- CCSC3(N=C(N)C2(C#N)(C(NC=1CCCC=1C23(C#N))c4ccccc4))SCC
- Standard InChI
- InChI=1S/C22H25N5S2/c1-3-28-22(29-4-2)21(14-24)16-11-8-12-17(16)26-18(15-9-6-5-7-10-15)20(21,13-23)19(25)27-22/h5-7,9-10,18,26H,3-4,8,11-12H2,1-2H3,(H2,25,27)
- Stored Murcko scaffold
- N1=CC2C(NC3=C(CCC3)C2C1)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.
- 860796#26987
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.6 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.305
- 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.
HSP90 PPI Inhibition
Dataset #9 · 659578
Mitochondrial Fusion
Dataset #19 · 858233