Molecule card · MolClass #11051
650309
650309: 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
- 650309HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11051
- InChIKey
- AIRNYGCICDSLJX-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cc1c(ncnc1s2)NCC(O)=O
- Standard InChI
- InChI=1S/C10H11N3O2S/c1-2-6-3-7-9(11-4-8(14)15)12-5-13-10(7)16-6/h3,5H,2,4H2,1H3,(H,14,15)(H,11,12,13)
- Stored Murcko scaffold
- n1cnc2sccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.713
- 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 · 650309