Molecule card · MolClass #10860
664439
664439: 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
- 664439HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10860
- InChIKey
- CKVCZLKVWCAEAR-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)c4oc(COc2ccc(cc2)c3ccccc3)nc4(C#N)
- Standard InChI
- InChI=1S/C23H24N4O2/c1-2-26-12-14-27(15-13-26)23-21(16-24)25-22(29-23)17-28-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11H,2,12-15,17H2,1H3
- Stored Murcko scaffold
- n1cc(oc1COc2ccc(cc2)-c3ccccc3)N4CCNCC4
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.
- 664049#10869
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.361
- 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 · 664439