Molecule card · MolClass #10435
2131318
2131318: 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
- 2131318HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10435
- InChIKey
- CBIAKZQTGJFAAQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)n3c1ccccc1c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C17H15N3/c1-11(2)20-15-10-6-3-7-12(15)16-17(20)19-14-9-5-4-8-13(14)18-16/h3-11H,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c1[nH]c4ccccc34
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.475
- 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 · 2131318