Molecule card · MolClass #10882
663535
663535: 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
- 663535HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10882
- InChIKey
- HJVAOXORVJCEJD-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCNc1oc(nc1(C#N))c2ccc(OC)c(c2)OC)cc3
- Standard InChI
- InChI=1S/C21H21N3O4/c1-25-16-7-4-14(5-8-16)10-11-23-21-17(13-22)24-20(28-21)15-6-9-18(26-2)19(12-15)27-3/h4-9,12,23H,10-11H2,1-3H3
- Stored Murcko scaffold
- n1cc(oc1-c2ccccc2)NCCc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.335
- 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 · 663535