Molecule card · MolClass #10902
662561
662561: 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
- 662561HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10902
- InChIKey
- WQZACISPMLLFNS-UHFFFAOYSA-N
- Canonical SMILES
- COCCn3c(N)c(C(=O)OCc1ccccc1)c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C21H20N4O3/c1-27-12-11-25-19(22)17(21(26)28-13-14-7-3-2-4-8-14)18-20(25)24-16-10-6-5-9-15(16)23-18/h2-10H,11-13,22H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c([CH]OCc4ccccc4)c[nH]c13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.714
- 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 · 662561