Molecule card · MolClass #10873
663864
663864: 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
- 663864HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10873
- InChIKey
- PZRCZOPITMIRAL-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1nc(oc1N2CCN(CC2)c3cccc(c3)Cl)c4ccco4
- Standard InChI
- InChI=1S/C18H15ClN4O2/c19-13-3-1-4-14(11-13)22-6-8-23(9-7-22)18-15(12-20)21-17(25-18)16-5-2-10-24-16/h1-5,10-11H,6-9H2
- Stored Murcko scaffold
- n1cc(oc1-c2occc2)N3CCN(c4ccccc4)CC3
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.
- 664671#10852
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 69.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.791 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.926
- 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 · 663864