Molecule card · MolClass #10477
1978771
1978771: 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
- 1978771HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10477
- InChIKey
- DKOVEXNOIZABKV-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1nc(oc1N2CCN(CC2)Cc3ccccc3)c4cccs4
- Standard InChI
- InChI=1S/C19H18N4OS/c20-13-16-19(24-18(21-16)17-7-4-12-25-17)23-10-8-22(9-11-23)14-15-5-2-1-3-6-15/h1-7,12H,8-11,14H2
- Stored Murcko scaffold
- n1cc(oc1-c2sccc2)N3CCN(Cc4ccccc4)CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.088
- 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 · 1978771