Molecule card · MolClass #10542
1254062
1254062: 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
- 1254062HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10542
- InChIKey
- QEOUCCFXGFECGP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CCc2ccccc2c3nc(no3)c4ccccn4
- Standard InChI
- InChI=1S/C21H17N3O/c1-2-8-16(9-3-1)13-14-17-10-4-5-11-18(17)21-23-20(24-25-21)19-12-6-7-15-22-19/h1-12,15H,13-14H2
- Stored Murcko scaffold
- n1oc(nc1-c2ncccc2)-c3ccccc3CCc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.287
- 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 · 1254062