Molecule card · MolClass #10613
920118
920118: 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
- 920118HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10613
- InChIKey
- SMQGOCGWXXHCPA-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc3c(C#N)c(nc(c1ccco1)c3(CO2))N4CCCC4)
- Standard InChI
- InChI=1S/C19H21N3O2/c1-19(2)10-13-14(11-20)18(22-7-3-4-8-22)21-17(15(13)12-24-19)16-6-5-9-23-16/h5-6,9H,3-4,7-8,10,12H2,1-2H3
- Stored Murcko scaffold
- n1c(cc2c(c1-c3occc3)COCC2)N4CCCC4
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
- 4
- 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
- 62.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.216
- 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 · 920118