Molecule card · MolClass #10241
2999043
2999043: 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
- 2999043HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10241
- InChIKey
- TWVUZMQFOHDXGV-UHFFFAOYSA-N
- Canonical SMILES
- Oc2c(ccc1cccnc12)C(c3ccccn3)N4CCOCC4
- Standard InChI
- InChI=1S/C19H19N3O2/c23-19-15(7-6-14-4-3-9-21-17(14)19)18(16-5-1-2-8-20-16)22-10-12-24-13-11-22/h1-9,18,23H,10-13H2
- Stored Murcko scaffold
- n1cccc2ccc(cc12)C(c3ncccc3)N4CCOCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.482
- 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 · 2999043