Molecule card · MolClass #10054
3245339
3245339: 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
- 3245339HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10054
- InChIKey
- ZJWAZXMWAUBVNH-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)c4ncnc3c4(cnn3(c2ccccc2))
- Standard InChI
- InChI=1S/C19H17N5/c1-23(13-15-8-4-2-5-9-15)18-17-12-22-24(19(17)21-14-20-18)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3
- Stored Murcko scaffold
- n1cnc2c(cnn2-c3ccccc3)c1NCc4ccccc4
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.
- 7970262#52013
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
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.601
- 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 · 3245339