Molecule card · MolClass #10544
1251136
1251136: 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
- 1251136HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10544
- InChIKey
- DWWBKUJXNLBWFD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c1CC(C)(C)OCc1sc3(NC(=O)c2cccs2)
- Standard InChI
- InChI=1S/C17H19NO4S2/c1-4-21-16(20)13-10-8-17(2,3)22-9-12(10)24-15(13)18-14(19)11-6-5-7-23-11/h5-7H,4,8-9H2,1-3H3,(H,18,19)
- Stored Murcko scaffold
- O1Cc2sc(cc2CC1)N[CH]c3sccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.397
- 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 · 1251136