Molecule card · MolClass #9837
5771733
5771733: 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
- 5771733HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9837
- InChIKey
- ZULPEKOKCHCSDP-VZCXRCSSSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(O)=C4C(=O)C(=O)N(CCN2CCOCC2)C4(c3ccccn3)
- Standard InChI
- InChI=1S/C23H25N3O4/c1-16-5-7-17(8-6-16)21(27)19-20(18-4-2-3-9-24-18)26(23(29)22(19)28)11-10-25-12-14-30-15-13-25/h2-9,20,27H,10-15H2,1H3/b21-19-
- Stored Murcko scaffold
- n1ccccc1C2C([CH][CH]N2CCN3CCOCC3)=Cc4ccccc4
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.
- 5389350#9875
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 82.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.748
- 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 · 5771733