Molecule card · MolClass #10675
817371
817371: 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
- 817371HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10675
- InChIKey
- IWUZJIWYUISZLQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Cc2noc(n2)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C17H16N2O2/c1-12-3-7-14(8-4-12)17-18-16(19-21-17)11-13-5-9-15(20-2)10-6-13/h3-10H,11H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1Cc2ccccc2)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.271
- 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 · 817371