Molecule card · MolClass #10877
663693
663693: 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
- 663693HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10877
- InChIKey
- KBXPMIOIACOIOC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCC#CCSc1nnc(o1)c3cccc2ccccc23)c4cccs4
- Standard InChI
- InChI=1S/C21H14N2O3S2/c24-20(18-11-6-14-27-18)25-12-3-4-13-28-21-23-22-19(26-21)17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5-11,14H,12-13H2
- Stored Murcko scaffold
- C(#CCSc1nnc(o1)-c2cccc3ccccc32)CO[CH]c4sccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.783
- 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 · 663693