Molecule card · MolClass #10370
2321430
2321430: 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
- 2321430HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10370
- InChIKey
- UNZHITZXBPGMBR-GZTJUZNOSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=Nn3ncc2ccccc23
- Standard InChI
- InChI=1S/C16H16N4/c1-19(2)15-9-7-13(8-10-15)11-17-20-16-6-4-3-5-14(16)12-18-20/h3-12H,1-2H3/b17-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)n2ncc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.677
- 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 · 2321430