Molecule card · MolClass #11181
251365
251365: 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
- 251365HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11181
- InChIKey
- KSHYDMGICWRWSL-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2nc(ccc2(c1))c3cccs3
- Standard InChI
- InChI=1S/C13H9NS/c1-2-5-11-10(4-1)7-8-12(14-11)13-6-3-9-15-13/h1-9H
- Stored Murcko scaffold
- n1c(ccc2ccccc12)-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.
- 14729924#28211
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.216
- 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 · 251365