Molecule card · MolClass #10931
660380
660380: 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
- 660380HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10931
- InChIKey
- WPYCEJIKZSSNAZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CCN(CC2)c3nc4ccccc4(nc3(C(C#N)C(=O)OC(C)C))
- Standard InChI
- InChI=1S/C25H27N5O3/c1-17(2)33-25(31)18(16-26)23-24(28-20-9-5-4-8-19(20)27-23)30-14-12-29(13-15-30)21-10-6-7-11-22(21)32-3/h4-11,17-18H,12-15H2,1-3H3
- Stored Murcko scaffold
- n1cc(nc2ccccc12)N3CCN(c4ccccc4)CC3
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.
- 660709#10929
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.035
- 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 · 660380