Molecule card · MolClass #10879
663587
663587: 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
- 663587HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10879
- InChIKey
- UPEGRLZFNBHGIN-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3nc(Cc2cccc1ccccc12)oc3N4CCOCC4
- Standard InChI
- InChI=1S/C19H17N3O2/c20-13-17-19(22-8-10-23-11-9-22)24-18(21-17)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-12H2
- Stored Murcko scaffold
- n1cc(oc1Cc2cccc3ccccc32)N4CCOCC4
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.
- 664674#10851
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
- 62.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.351
- 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 · 663587