Molecule card · MolClass #10701
779239
779239: 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
- 779239HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10701
- InChIKey
- BOKAMRVZGYREMZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C(=C(C(=O)N2(c1ccccc1))Cl)N3CCCCC3
- Standard InChI
- InChI=1S/C15H15ClN2O2/c16-12-13(17-9-5-2-6-10-17)15(20)18(14(12)19)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
- Stored Murcko scaffold
- c1ccc(cc1)-n2ccc(c2)N3CCCCC3
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.
- 779311#10700
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.745 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.127
- 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 · 779239