Molecule card · MolClass #10547
1248060
1248060: 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
- 1248060HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10547
- InChIKey
- GVONEXCQCPEQNQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn2c(Cc1csc(N)n1)nnc2SCC(=O)OCC
- Standard InChI
- InChI=1S/C13H17N5O2S2/c1-3-5-18-10(6-9-7-21-12(14)15-9)16-17-13(18)22-8-11(19)20-4-2/h3,7H,1,4-6,8H2,2H3,(H2,14,15)
- Stored Murcko scaffold
- n1nc([nH]c1)Cc2ncsc2
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
- 339.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.425
- 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 · 1248060