Molecule card · MolClass #10640
883228
883228: 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
- 883228HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10640
- InChIKey
- BNWHLHLUIBNZIC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)c2ccc(cc2)N3CCCC3
- Standard InChI
- InChI=1S/C17H17NO/c19-17(14-6-2-1-3-7-14)15-8-10-16(11-9-15)18-12-4-5-13-18/h1-3,6-11H,4-5,12-13H2
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccc(cc2)N3CCCC3
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.
- 704474#10758
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.411
- 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 · 883228