Molecule card · MolClass #10630
891805
891805: 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
- 891805HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10630
- InChIKey
- UGBQEMSWVDTYMP-UHFFFAOYSA-N
- Canonical SMILES
- CCn2ncc(c2(C(=O)Nc1cc(ccc1Cl)Cl))Cl
- Standard InChI
- InChI=1S/C12H10Cl3N3O/c1-2-18-11(9(15)6-16-18)12(19)17-10-5-7(13)3-4-8(10)14/h3-6H,2H2,1H3,(H,17,19)
- Stored Murcko scaffold
- n1ccc([CH]Nc2ccccc2)[nH]1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.825
- 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 · 891805