Molecule card · MolClass #10108
3235494
3235494: 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
- 3235494HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10108
- InChIKey
- LKIORXAGAWVGDM-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccc(CNc1ccnc(n1)c2cccc(C#N)c2)c3
- Standard InChI
- InChI=1S/C19H16N4/c1-14-4-2-6-16(10-14)13-22-18-8-9-21-19(23-18)17-7-3-5-15(11-17)12-20/h2-11H,13H2,1H3,(H,21,22,23)
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)NCc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.002
- 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 · 3235494