Molecule card · MolClass #9805
6603372
6603372: 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
- 6603372HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9805
- InChIKey
- KJAFNUAWPQPJGJ-HNENSFHCSA-N
- Canonical SMILES
- OCCN2C(=CSC2(=Nc1ccccc1))c3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C18H16N2O3S/c21-9-8-20-15(13-6-7-16-17(10-13)23-12-22-16)11-24-18(20)19-14-4-2-1-3-5-14/h1-7,10-11,21H,8-9,12H2/b19-18-
- Stored Murcko scaffold
- N(c1ccccc1)=C2SC=C(N2)c3ccc4OCOc4c3
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
- 3
- 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
- 79.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.533
- 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 · 6603372