Molecule card · MolClass #9962
6602601
6602601: 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
- 6602601HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9962
- InChIKey
- PJEKAGAQCVEPOW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc2cccc1cccnc12)c3cccs3
- Standard InChI
- InChI=1S/C14H9NO2S/c16-14(12-7-3-9-18-12)17-11-6-1-4-10-5-2-8-15-13(10)11/h1-9H
- Stored Murcko scaffold
- n1cccc2cccc(O[CH]c3sccc3)c12
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.
- 14721523#51919
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
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.689
- 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 · 6602601