Molecule card · MolClass #10319
2877970
2877970: 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
- 2877970HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10319
- InChIKey
- FNVJJASZJKZALN-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc4c(cc2(NCc1ccccn1))oc3ccccc34
- Standard InChI
- InChI=1S/C19H16N2O2/c1-22-19-10-15-14-7-2-3-8-17(14)23-18(15)11-16(19)21-12-13-6-4-5-9-20-13/h2-11,21H,12H2,1H3
- Stored Murcko scaffold
- n1ccccc1CNc2ccc3c(oc4ccccc43)c2
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
- 47.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.529
- 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 · 2877970