Molecule card · MolClass #10445
2106461
2106461: 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
- 2106461HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10445
- InChIKey
- UHUZFPGMOGFZMW-UHFFFAOYSA-N
- Canonical SMILES
- CN3CCCN(C(=O)Cc1c(cccc1Cl)Cl)c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C20H18Cl2N4O/c1-25-10-5-11-26(18(27)12-13-14(21)6-4-7-15(13)22)20-19(25)23-16-8-2-3-9-17(16)24-20/h2-4,6-9H,5,10-12H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c1NCCCN3[CH]Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.064
- 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 · 2106461