Molecule card · MolClass #10129
3234852
3234852: 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
- 3234852HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10129
- InChIKey
- HYPYLKLTPWOZSM-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c2ncc3N=C(c1ccccc1)C(=O)N(C)c3(n2)
- Standard InChI
- InChI=1S/C15H15N5O/c1-19(2)15-16-9-11-13(18-15)20(3)14(21)12(17-11)10-7-5-4-6-8-10/h4-9H,1-3H3
- Stored Murcko scaffold
- n1cnc2ncc(nc2c1)-c3ccccc3
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.
- LOPAC 00238#1113
- 47199303#27647
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.757
- 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 · 3234852