Molecule card · MolClass #10881
663537
663537: 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
- 663537HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10881
- InChIKey
- IDWJLPJYDALRAM-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2nc(Cc1ccccc1)oc2N3CCN(CC3)c4cccc(c4)Cl
- Standard InChI
- InChI=1S/C21H19ClN4O/c22-17-7-4-8-18(14-17)25-9-11-26(12-10-25)21-19(15-23)24-20(27-21)13-16-5-2-1-3-6-16/h1-8,14H,9-13H2
- Stored Murcko scaffold
- n1cc(oc1Cc2ccccc2)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.
- 663972#10870
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.855 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.038
- 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 · 663537