Molecule card · MolClass #10735
719759
719759: 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
- 719759HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10735
- InChIKey
- RPUTUZDJJXOQOU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1N2C(=O)C(=C(C2(=O))Cl)N3CCCCCC3
- Standard InChI
- InChI=1S/C17H19ClN2O2/c1-12-8-4-5-9-13(12)20-16(21)14(18)15(17(20)22)19-10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-11H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2ccc(c2)N3CCCCCC3
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
- 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
- 318.799 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.711
- 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 · 719759