Molecule card · MolClass #9859
5459706
5459706: 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
- 5459706HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9859
- InChIKey
- CZSZPXIAMVILDB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2C(C)(C=CC12(CCCCC1))C(=O)NCc3ccccn3
- Standard InChI
- InChI=1S/C19H25N3O2/c1-15(23)22-18(2,11-12-19(22)9-5-3-6-10-19)17(24)21-14-16-8-4-7-13-20-16/h4,7-8,11-13H,3,5-6,9-10,14H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2[N]C3(C=C2)CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.921
- 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 · 5459706