Molecule card · MolClass #10527
1285138
1285138: 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
- 1285138HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10527
- InChIKey
- AQUBMHAFHOZWLP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc(COc1ccccc1)o2)Nc3nccs3
- Standard InChI
- InChI=1S/C14H12N4O3S2/c19-11(16-13-15-6-7-22-13)9-23-14-18-17-12(21-14)8-20-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,15,16,19)
- Stored Murcko scaffold
- n1nc(oc1SC[CH]Nc2nccs2)COc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.371
- 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 · 1285138