Molecule card · MolClass #10763
689261
689261: 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
- 689261HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10763
- InChIKey
- XMPOUVCCDJLNPZ-UHFFFAOYSA-N
- Canonical SMILES
- COCc2cc(CN1CCCC1)c(O)c3ncccc23
- Standard InChI
- InChI=1S/C16H20N2O2/c1-20-11-13-9-12(10-18-7-2-3-8-18)16(19)15-14(13)5-4-6-17-15/h4-6,9,19H,2-3,7-8,10-11H2,1H3
- Stored Murcko scaffold
- n1cccc2ccc(cc12)CN3CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.684
- 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 · 689261