Molecule card · MolClass #10858
664469
664469: 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
- 664469HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10858
- InChIKey
- XUPFXRGHJNKSBT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1c2nc(C#N)c(o2)N3CCC(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C23H23N3O2/c1-27-21-10-6-5-9-19(21)22-25-20(16-24)23(28-22)26-13-11-18(12-14-26)15-17-7-3-2-4-8-17/h2-10,18H,11-15H2,1H3
- Stored Murcko scaffold
- n1cc(oc1-c2ccccc2)N3CCC(Cc4ccccc4)CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.405
- 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 · 664469