Molecule card · MolClass #10568
1103147
1103147: 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
- 1103147HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10568
- InChIKey
- HIXSPVQXXDULHS-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc5CC(C)(C)n2c(cc1nc3ccccc3(nc12))c5(cc4(OC))
- Standard InChI
- InChI=1S/C22H21N3O2/c1-22(2)12-13-9-19(26-3)20(27-4)10-14(13)18-11-17-21(25(18)22)24-16-8-6-5-7-15(16)23-17/h5-11H,12H2,1-4H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c1cc4-c5ccccc5CCn34
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.793
- 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 · 1103147