Molecule card · MolClass #10755
706051
706051: 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
- 706051HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10755
- InChIKey
- BGFHMNNBBDLFDU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(N)scc2(c1ccc(C)o1)
- Standard InChI
- InChI=1S/C12H13NO3S/c1-3-15-12(14)10-8(6-17-11(10)13)9-5-4-7(2)16-9/h4-6H,3,13H2,1-2H3
- Stored Murcko scaffold
- o1cccc1-c2cscc2
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.
- SEW 03887#80707
- COC(=O)c1sccc1-c1ccc(C=C[N+](=O)[O-])o1#150874
- COC(=O)c1sccc1c1oc(cc1)C(C)=O#154855
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
- 93.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.134
- 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 · 706051