Molecule card · MolClass #10289
2958352
2958352: 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
- 2958352HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10289
- InChIKey
- ONEHYZISXLZYNP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCOCC1)Nc2ccc(cc2)Oc3ccc(cc3)NC(=O)CN4CCOCC4
- Standard InChI
- InChI=1S/C24H30N4O5/c29-23(17-27-9-13-31-14-10-27)25-19-1-5-21(6-2-19)33-22-7-3-20(4-8-22)26-24(30)18-28-11-15-32-16-12-28/h1-8H,9-18H2,(H,25,29)(H,26,30)
- Stored Murcko scaffold
- O(c1ccc(cc1)N[CH]CN2CCOCC2)c3ccc(cc3)N[CH]CN4CCOCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.261
- 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 · 2958352