Molecule card · MolClass #10377
2277833
2277833: 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
- 2277833HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10377
- InChIKey
- YEXMVQCKWPWRLK-UITAMQMPSA-N
- Canonical SMILES
- CCSC3=NC(=Cc1ccc2OCOc2(c1))C(=O)S3
- Standard InChI
- InChI=1S/C13H11NO3S2/c1-2-18-13-14-9(12(15)19-13)5-8-3-4-10-11(6-8)17-7-16-10/h3-6H,2,7H2,1H3/b9-5-
- Stored Murcko scaffold
- N1=CS[CH]C1=Cc2ccc3OCOc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.401
- 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 · 2277833