Molecule card · MolClass #11000
653222
653222: 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
- 653222HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11000
- InChIKey
- OBEVICZVSRHMBU-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)OCCSc3nnnn3(C2CCCCC2)
- Standard InChI
- InChI=1S/C15H20N4OS/c1-3-7-13(8-4-1)19-15(16-17-18-19)21-12-11-20-14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2
- Stored Murcko scaffold
- n1nc(SCCOc2ccccc2)n(n1)C3CCCCC3
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.
- 654494#10982
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
- 78.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.452
- 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 · 653222