Molecule card · MolClass #11062
649563
649563: 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
- 649563HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11062
- InChIKey
- QOBOEONCHRJOMD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3OC(=O)N(CCCOc1ccccc1)c3(c2)
- Standard InChI
- InChI=1S/C17H17NO3/c1-13-8-9-16-15(12-13)18(17(19)21-16)10-5-11-20-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3
- Stored Murcko scaffold
- O1[CH]N(c2ccccc12)CCCOc3ccccc3
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.
- 24796335#49518
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
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.655
- 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 · 649563