Molecule card · MolClass #11231
3234985
3234985: 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
- 3234985HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11231
- InChIKey
- OPANDORMLSDZSX-OAHLLOKOSA-N
- Canonical SMILES
- O=C3C(=Nc1cnc(nc1N3(CC2CCCO2))Oc4cccc(c4)Cl)c5cccs5
- Standard InChI
- InChI=1S/C21H17ClN4O3S/c22-13-4-1-5-14(10-13)29-21-23-11-16-19(25-21)26(12-15-6-2-8-28-15)20(27)18(24-16)17-7-3-9-30-17/h1,3-5,7,9-11,15H,2,6,8,12H2/t15-/m1/s1
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1Oc3ccccc3)CC4OCCC4)c5sccc5
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
- 6
- 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
- 105.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.904 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.066
- 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 · 3234985