Molecule card · MolClass #10564
1180341
1180341: 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
- 1180341HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10564
- InChIKey
- YAWNXNWYNJTZJJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn2c(Cc1csc(N)n1)nnc2SCc3ccc(cc3)C(=O)OC
- Standard InChI
- InChI=1S/C18H19N5O2S2/c1-3-8-23-15(9-14-11-26-17(19)20-14)21-22-18(23)27-10-12-4-6-13(7-5-12)16(24)25-2/h3-7,11H,1,8-10H2,2H3,(H2,19,20)
- Stored Murcko scaffold
- n1nc([nH]c1SCc2ccccc2)Cc3ncsc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.945
- 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 · 1180341