Molecule card · MolClass #9982
3244822
3244822: 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
- 3244822HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9982
- InChIKey
- ZJVZRHBVSDKYIE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1cc(ccc1n2(C))CNC(=O)c3cc4ccccc4(o3)
- Standard InChI
- InChI=1S/C20H18N2O2/c1-13-9-16-10-14(7-8-17(16)22(13)2)12-21-20(23)19-11-15-5-3-4-6-18(15)24-19/h3-11H,12H2,1-2H3,(H,21,23)
- Stored Murcko scaffold
- o1c([CH]NCc2ccc3[nH]ccc3c2)cc4ccccc14
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.886
- 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 · 3244822