Molecule card · MolClass #11102
646989
646989: 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
- 646989HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11102
- InChIKey
- AKMFHMPQGGRATD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cc1c(ccs1)n3(Cc2ccc(C#N)cc2)
- Standard InChI
- InChI=1S/C17H14N2O2S/c1-2-21-17(20)15-9-16-14(7-8-22-16)19(15)11-13-5-3-12(10-18)4-6-13/h3-9H,2,11H2,1H3
- Stored Murcko scaffold
- s1ccc2c1ccn2Cc3ccccc3
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.
- 3245369#10251
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.671
- 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 · 646989