Molecule card · MolClass #10872
663888
663888: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 663888HSP90 PPI Inhibition · compound_name862656Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10872
- InChIKey
- AGDPRJJWZBXXSQ-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2nc(COc1ccc(cc1Cl)Cl)oc2N3CCOCC3
- Standard InChI
- InChI=1S/C15H13Cl2N3O3/c16-10-1-2-13(11(17)7-10)22-9-14-19-12(8-18)15(23-14)20-3-5-21-6-4-20/h1-2,7H,3-6,9H2
- Stored Murcko scaffold
- n1cc(oc1COc2ccccc2)N3CCOCC3
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.
- 2963508#10282
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.199
- 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 · 663888
Antifungal Pump Inhibitors
Dataset #18 · 862656