Molecule card · MolClass #10352
2534314
2534314: 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
- 2534314HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10352
- InChIKey
- AXFCQVPRYHULEA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccsc1C(=O)Nc2nnc(o2)c3ccco3
- Standard InChI
- InChI=1S/C12H9N3O3S/c1-7-4-6-19-9(7)10(16)13-12-15-14-11(18-12)8-3-2-5-17-8/h2-6H,1H3,(H,13,15,16)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2sccc2)-c3occc3
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
- 4
- 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
- 109.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.298
- 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 · 2534314