Molecule card · MolClass #11025
651819
651819: 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
- 651819HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11025
- InChIKey
- GSYAOZXPGPVUNM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)n2c(nnc2SCC(=O)Nc3nnc(C)s3)c4ccoc4(C)
- Standard InChI
- InChI=1S/C19H18N6O2S2/c1-11-5-4-6-14(9-11)25-17(15-7-8-27-12(15)2)22-24-19(25)28-10-16(26)20-18-23-21-13(3)29-18/h4-9H,10H2,1-3H3,(H,20,23,26)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CSc2nnc(-c3cocc3)n2-c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.885
- 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 · 651819