Molecule card · MolClass #9883
5383431
5383431: 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
- 5383431HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9883
- InChIKey
- YIHHJDAXINZGCF-ZRDIBKRKSA-N
- Canonical SMILES
- O=C1C(C=CC=C1[N+](=O)[O-])=CNNc2ccc3ccccc3(n2)
- Standard InChI
- InChI=1S/C16H12N4O3/c21-16-12(5-3-7-14(16)20(22)23)10-17-19-15-9-8-11-4-1-2-6-13(11)18-15/h1-10,17H,(H,18,19)/b12-10+
- Stored Murcko scaffold
- n1c(ccc2ccccc12)NNC=C3[CH]C=CC=C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.831
- 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 · 5383431