Molecule card · MolClass #10809
666158
666158: 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
- 666158HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10809
- InChIKey
- QNSRLWXHVYCDBF-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn3C(CC(=Nc3(c2(c1ccccc1)))c4ccco4)c5ccccc5
- Standard InChI
- InChI=1S/C23H19N3O/c1-16-22(18-11-6-3-7-12-18)23-24-19(21-13-8-14-27-21)15-20(26(23)25-16)17-9-4-2-5-10-17/h2-14,20H,15H2,1H3
- Stored Murcko scaffold
- n1cc(-c2ccccc2)c3N=C(c4occc4)CC(c5ccccc5)n13
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.
- 14734383#29120
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.86
- 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 · 666158