Molecule card · MolClass #9949
3665942
3665942: 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
- 3665942HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9949
- InChIKey
- VKBBWNTVKIRGEM-WQRHYEAKSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)C4C(C(C)=O)=C(C)N=C3N4(C(=O)C(=Cc2ccco2)S3)
- Standard InChI
- InChI=1S/C22H20N2O5S/c1-12-19(13(2)25)20(16-8-7-14(27-3)10-17(16)28-4)24-21(26)18(30-22(24)23-12)11-15-6-5-9-29-15/h5-11,20H,1-4H3/b18-11-
- Stored Murcko scaffold
- N=1C=CC(c2ccccc2)N3[CH]C(SC13)=Cc4occc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.779
- 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 · 3665942