Molecule card · MolClass #10314
2896448
2896448: 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
- 2896448HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10314
- InChIKey
- UEQBPORZDQBLCV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2cccc1ccccc12)OC3C=CS(=O)(=O)C3
- Standard InChI
- InChI=1S/C15H13NO4S/c17-15(20-12-8-9-21(18,19)10-12)16-14-7-3-5-11-4-1-2-6-13(11)14/h1-9,12H,10H2,(H,16,17)
- Stored Murcko scaffold
- O([CH]Nc1cccc2ccccc21)C3C=CSC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.764
- 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 · 2896448