Molecule card · MolClass #10348
2574284
2574284: 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
- 2574284HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10348
- InChIKey
- CKSRMHFIWJOOHI-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3ccc(CSc1nc(cs1)c2ccccc2)o3
- Standard InChI
- InChI=1S/C16H13NO3S2/c1-19-15(18)14-8-7-12(20-14)9-21-16-17-13(10-22-16)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)SCc3occc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.324
- 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 · 2574284