Molecule card · MolClass #10182
3233545
3233545: 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
- 3233545HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10182
- InChIKey
- DFNHZMDIDRGYJO-UHFFFAOYSA-N
- Canonical SMILES
- CC3=Nc1cnc(nc1N(CCc2ccccc2)C3(=O))N(C)C
- Standard InChI
- InChI=1S/C17H19N5O/c1-12-16(23)22(10-9-13-7-5-4-6-8-13)15-14(19-12)11-18-17(20-15)21(2)3/h4-8,11H,9-10H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(N=C[CH]N2CCc3ccccc3)c1
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.
- 3233252#10192
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.948
- 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 · 3233545