Molecule card · MolClass #10898
662981
662981: 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
- 662981HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10898
- InChIKey
- FRRWFMKLNVJHMR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnc(nc1N2CCOCC2)n3nc(C)cc3(C)
- Standard InChI
- InChI=1S/C16H21N5O3/c1-4-24-15(22)13-10-17-16(21-12(3)9-11(2)19-21)18-14(13)20-5-7-23-8-6-20/h9-10H,4-8H2,1-3H3
- Stored Murcko scaffold
- n1ccc(nc1-n2nccc2)N3CCOCC3
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.
- 663171#10891
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.031
- 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 · 662981