Molecule card · MolClass #11066
649193
649193: 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
- 649193HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11066
- InChIKey
- CUPQFMAETQXXEL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2nc(c(C#N)cc2(c1))N3CCCCC3
- Standard InChI
- InChI=1S/C16H17N3O/c1-20-14-5-6-15-12(10-14)9-13(11-17)16(18-15)19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1N3CCCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.684
- 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 · 649193