Molecule card · MolClass #10854
664560
664560: 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
- 664560HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10854
- InChIKey
- VPNWMKCFEMJYSG-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1oc(nc1(C#N))c2ccc(cc2)OCc3ccccc3
- Standard InChI
- InChI=1S/C19H17N3O2/c1-22(2)19-17(12-20)21-18(24-19)15-8-10-16(11-9-15)23-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3
- Stored Murcko scaffold
- n1ccoc1-c2ccc(OCc3ccccc3)cc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.178
- 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 · 664560