Molecule card · MolClass #9868
5397214
5397214: 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
- 5397214HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9868
- InChIKey
- PMRXGJQGBRBBMC-YPKPFQOOSA-N
- Canonical SMILES
- O=C3c4ccccc4(C=CC3(=C1C=C(NN1)c2ccco2))
- Standard InChI
- InChI=1S/C17H12N2O2/c20-17-12-5-2-1-4-11(12)7-8-13(17)14-10-15(19-18-14)16-6-3-9-21-16/h1-10,18-19H/b14-13-
- Stored Murcko scaffold
- o1cccc1C2=CC(NN2)=C3C=Cc4ccccc4[CH]3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.119
- 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 · 5397214