Molecule card · MolClass #9880
5389081
5389081: 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
- 5389081HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9880
- InChIKey
- YUCDCYAJVDPQOS-ZHACJKMWSA-N
- Canonical SMILES
- O=C3C=CC(=CNc2cccc1ncccc12)C(O)=C3
- Standard InChI
- InChI=1S/C16H12N2O2/c19-12-7-6-11(16(20)9-12)10-18-15-5-1-4-14-13(15)3-2-8-17-14/h1-10,18,20H/b11-10+
- Stored Murcko scaffold
- n1cccc2c1cccc2NC=C3C=C[CH]C=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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.894
- 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 · 5389081