Molecule card · MolClass #10337
2809408
2809408: 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
- 2809408HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10337
- InChIKey
- OFPIJKLMMOTYBT-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)NC(c2ccc(cc2)Cl)c4cccn34
- Standard InChI
- InChI=1S/C17H13ClN2/c18-13-9-7-12(8-10-13)17-16-6-3-11-20(16)15-5-2-1-4-14(15)19-17/h1-11,17,19H
- Stored Murcko scaffold
- c1ccc(cc1)C2Nc3ccccc3-n4cccc42
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.
- 26665257#26608
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.752 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.224
- 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 · 2809408