Molecule card · MolClass #10422
2155641
2155641: 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
- 2155641HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10422
- InChIKey
- ZDFGBFFUUMQLKE-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(CSC)o2
- Standard InChI
- InChI=1S/C17H24N4O4S2/c1-4-6-11-21(5-2)27(23,24)14-9-7-13(8-10-14)16(22)18-17-20-19-15(25-17)12-26-3/h7-10H,4-6,11-12H2,1-3H3,(H,18,20,22)
- Stored Murcko scaffold
- n1nc(oc1)N[CH]c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.007
- 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 · 2155641