Molecule card · MolClass #11141
611392
611392: 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
- 611392HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11141
- InChIKey
- ZRCQHDNFNWKVOL-UHFFFAOYSA-N
- Canonical SMILES
- ONC=1CC2(CC(=NO)C=1(N=O))(OCCO2)
- Standard InChI
- InChI=1S/C8H11N3O5/c12-9-5-3-8(15-1-2-16-8)4-6(10-13)7(5)11-14/h9,12-13H,1-4H2
- Stored Murcko scaffold
- O1CCOC12CC=C[CH]C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.342
- 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 · 611392