Molecule card · MolClass #10878
663652
663652: 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
- 663652HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10878
- InChIKey
- KJIFAGPTIXDDQA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CCN(CC2)c3oc(nc3(C#N))c4ccccc4(OC)
- Standard InChI
- InChI=1S/C22H22N4O3/c1-27-17-9-7-16(8-10-17)25-11-13-26(14-12-25)22-19(15-23)24-21(29-22)18-5-3-4-6-20(18)28-2/h3-10H,11-14H2,1-2H3
- Stored Murcko scaffold
- n1cc(oc1-c2ccccc2)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.
- 664788#10847
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.434
- 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 · 663652