Molecule card · MolClass #9838
5771668
5771668: 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
- 5771668HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9838
- InChIKey
- LRNRTVNJMLWFCJ-WDGLOVFASA-N
- Canonical SMILES
- OCC1OC(C(O)C1(O))n4cnc3C(=CC(=O)c2ccccc2)NC=Nc34
- Standard InChI
- InChI=1S/C18H18N4O5/c23-7-13-15(25)16(26)18(27-13)22-9-21-14-11(19-8-20-17(14)22)6-12(24)10-4-2-1-3-5-10/h1-6,8-9,13,15-16,18,23,25-26H,7H2,(H,19,20)/b11-6-/t13-,15+,16+,18-/m0/s1
- Stored Murcko scaffold
- N1=CNC(=C[CH]c2ccccc2)c3ncn(c13)C4OCCC4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.595
- 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 · 5771668