Molecule card · MolClass #10127
3234864
3234864: 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
- 3234864HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10127
- InChIKey
- OJKPXSCGGXKIGW-UHFFFAOYSA-N
- Canonical SMILES
- c3cc(CNc1ccnc(n1)c2ccoc2)sc3
- Standard InChI
- InChI=1S/C13H11N3OS/c1-2-11(18-7-1)8-15-12-3-5-14-13(16-12)10-4-6-17-9-10/h1-7,9H,8H2,(H,14,15,16)
- Stored Murcko scaffold
- n1ccc(nc1-c2cocc2)NCc3sccc3
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
- 3
- 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
- 79.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.509
- 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 · 3234864