Molecule card · MolClass #10466
2056713
2056713: 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
- 2056713HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10466
- InChIKey
- HFEKSIAWANDSHK-UHFFFAOYSA-N
- Canonical SMILES
- CCNc1nc(nc(n1)SCCOc2ccccc2)N(C)C
- Standard InChI
- InChI=1S/C15H21N5OS/c1-4-16-13-17-14(20(2)3)19-15(18-13)22-11-10-21-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,16,17,18,19)
- Stored Murcko scaffold
- n1cnc(nc1)SCCOc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.126
- 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 · 2056713