Molecule card · MolClass #9820
6398902
6398902: 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
- 6398902HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9820
- InChIKey
- WHVDUENHHFVPAH-BUHFOSPRSA-N
- Canonical SMILES
- CN3C(=O)C(=C2C=Cc1ccccc1N2(CCCS(O)(=O)=O))SC3=S
- Standard InChI
- InChI=1S/C16H16N2O4S3/c1-17-15(19)14(24-16(17)23)13-8-7-11-5-2-3-6-12(11)18(13)9-4-10-25(20,21)22/h2-3,5-8H,4,9-10H2,1H3,(H,20,21,22)/b14-13+
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=C2C=Cc3ccccc3N2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 143.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.58
- 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 · 6398902