Molecule card · MolClass #10862
664369
664369: 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
- 664369HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10862
- InChIKey
- VIWMNBHJMMKRDC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3ccc(c2noc(n2)C(C)C)c(n3)OC
- Standard InChI
- InChI=1S/C18H19N3O3/c1-11(2)17-20-16(21-24-17)14-9-10-15(19-18(14)23-4)12-5-7-13(22-3)8-6-12/h5-11H,1-4H3
- Stored Murcko scaffold
- n1ocnc1-c2cnc(cc2)-c3ccccc3
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.
- 655429#10976
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 70.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.268
- 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 · 664369