Molecule card · MolClass #10529
1277419
1277419: 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
- 1277419HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10529
- InChIKey
- XJSRSHNGWWHVGL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2c(csc2(NC(=O)c1cccnc1))c3cccs3
- Standard InChI
- InChI=1S/C16H12N2O3S2/c1-21-16(20)13-11(12-5-3-7-22-12)9-23-15(13)18-14(19)10-4-2-6-17-8-10/h2-9H,1H3,(H,18,19)
- Stored Murcko scaffold
- n1cccc(c1)[CH]Nc2scc(c2)-c3sccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.373
- 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 · 1277419