Molecule card · MolClass #10885
663422
663422: 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
- 663422HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10885
- InChIKey
- IYOQADZXPHKQSI-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc4nc(Cc2cccc1ccccc12)oc4(NCCN3CCCCC3)
- Standard InChI
- InChI=1S/C22H24N4O/c23-16-20-22(24-11-14-26-12-4-1-5-13-26)27-21(25-20)15-18-9-6-8-17-7-2-3-10-19(17)18/h2-3,6-10,24H,1,4-5,11-15H2
- Stored Murcko scaffold
- n1cc(oc1Cc2cccc3ccccc32)NCCN4CCCCC4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.785
- 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 · 663422