Molecule card · MolClass #10355
2428993
2428993: 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
- 2428993HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10355
- InChIKey
- QEWXZBHBTDAGQC-UHFFFAOYSA-N
- Canonical SMILES
- Nc3nc(c1ccco1)c(c2ccco2)s3
- Standard InChI
- InChI=1S/C11H8N2O2S/c12-11-13-9(7-3-1-5-14-7)10(16-11)8-4-2-6-15-8/h1-6H,(H2,12,13)
- Stored Murcko scaffold
- n1csc(-c2occc2)c1-c3occc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.006
- 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 · 2428993