Molecule card · MolClass #10419
2155717
2155717: 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
- 2155717HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10419
- InChIKey
- CZJSNTKWPAFVHR-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2nnc(o2)SCC(=O)Nc3cc(C)on3
- Standard InChI
- InChI=1S/C15H14N4O4S/c1-9-6-12(19-23-9)16-13(20)8-24-15-18-17-14(22-15)10-4-3-5-11(7-10)21-2/h3-7H,8H2,1-2H3,(H,16,19,20)
- Stored Murcko scaffold
- n1nc(oc1SC[CH]Nc2nocc2)-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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.315
- 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 · 2155717