Molecule card · MolClass #9879
5389140
5389140: 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
- 5389140HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9879
- InChIKey
- YAFAMCMGANXMTK-VKAVYKQESA-N
- Canonical SMILES
- CC1=CC(=NC(N1)=C2C=CC=CC2(=O))Oc3ccccc3
- Standard InChI
- InChI=1S/C17H14N2O2/c1-12-11-16(21-13-7-3-2-4-8-13)19-17(18-12)14-9-5-6-10-15(14)20/h2-11,18H,1H3/b17-14-
- Stored Murcko scaffold
- N1=C(Oc2ccccc2)C=CNC1=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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.652
- 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 · 5389140