Molecule card · MolClass #10889
663232
663232: 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
- 663232HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10889
- InChIKey
- DUXAMELAIUENOI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)CSC4=Nc2c(c(C)c(C)s2)C(=O)N4(Cc3ccco3)
- Standard InChI
- InChI=1S/C21H20N2O3S2/c1-13-14(2)28-19-18(13)20(24)23(11-17-8-5-9-26-17)21(22-19)27-12-15-6-4-7-16(10-15)25-3/h4-10H,11-12H2,1-3H3
- Stored Murcko scaffold
- N=1c2sccc2[CH]N(C1SCc3ccccc3)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.05
- 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 · 663232