Molecule card · MolClass #11170
305123
305123: 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
- 305123HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11170
- InChIKey
- IURNRMYJBRECDR-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c4ccc(NN=C2c3ccccc3(Cc1ccccc12))c(c4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H14N4O4/c25-23(26)15-9-10-18(19(12-15)24(27)28)21-22-20-16-7-3-1-5-13(16)11-14-6-2-4-8-17(14)20/h1-10,12,21H,11H2
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2c3ccccc3Cc4ccccc24
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.785
- 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 · 305123