Molecule card · MolClass #11047
650554
650554: 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
- 650554HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11047
- InChIKey
- RGSXJCBSMXDJGZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4cc5nc(cc(N2CCC3(CC2)(OCCO3))n5(n4))c6ccccc6
- Standard InChI
- InChI=1S/C26H26N4O3/c1-31-21-9-7-20(8-10-21)23-17-24-27-22(19-5-3-2-4-6-19)18-25(30(24)28-23)29-13-11-26(12-14-29)32-15-16-33-26/h2-10,17-18H,11-16H2,1H3
- Stored Murcko scaffold
- n1c(cc(n2nc(cc12)-c3ccccc3)N4CCC5(OCCO5)CC4)-c6ccccc6
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.
- 654068#10991
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.482
- 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 · 650554