Molecule card · MolClass #10964
656222
656222: 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
- 656222HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10964
- InChIKey
- DOXQZJLWXCAISC-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(cc1c2(ccs1))C(=O)N(Cc3ccccc3)Cc4cccs4
- Standard InChI
- InChI=1S/C20H18N2OS2/c1-21-17-9-11-25-19(17)12-18(21)20(23)22(14-16-8-5-10-24-16)13-15-6-3-2-4-7-15/h2-12H,13-14H2,1H3
- Stored Murcko scaffold
- s1ccc2[nH]c(cc12)[CH]N(Cc3sccc3)Cc4ccccc4
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
- 2
- 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
- 81.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.908
- 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 · 656222