Molecule card · MolClass #11034
651283
651283: 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
- 651283HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11034
- InChIKey
- LJDWBWCXFCOQFZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2nc(c(C#N)cc2(c1))N3CCC(C)CC3
- Standard InChI
- InChI=1S/C17H19N3O/c1-12-5-7-20(8-6-12)17-14(11-18)9-13-10-15(21-2)3-4-16(13)19-17/h3-4,9-10,12H,5-8H2,1-2H3
- 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
- 281.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.192
- 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 · 651283