Molecule card · MolClass #10000
3243408
3243408: 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
- 3243408HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10000
- InChIKey
- WZTRFZMCHBAZNP-JZJYNLBNSA-N
- Canonical SMILES
- C=CCN3C(=Nc1cccnc1)SCC3(O)(c2ccc(C)cc2)
- Standard InChI
- InChI=1S/C18H19N3OS/c1-3-11-21-17(20-16-5-4-10-19-12-16)23-13-18(21,22)15-8-6-14(2)7-9-15/h3-10,12,22H,1,11,13H2,2H3/b20-17-
- Stored Murcko scaffold
- n1cccc(N=C2SCC(N2)c3ccccc3)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.282
- 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 · 3243408