Molecule card · MolClass #10321
2876915
2876915: 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
- 2876915HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10321
- InChIKey
- HEZNTDQCEKDWGC-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC(c1ccco1)c3ccc2cccnc2c3(O)
- Standard InChI
- InChI=1S/C16H14N2O3/c1-10(19)18-15(13-5-3-9-21-13)12-7-6-11-4-2-8-17-14(11)16(12)20/h2-9,15,20H,1H3,(H,18,19)
- Stored Murcko scaffold
- n1cccc2ccc(cc12)Cc3occc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.818
- 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 · 2876915