Molecule card · MolClass #9915
5309927
5309927: 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
- 5309927HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9915
- InChIKey
- WITLFDWLMRGSPW-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccccc3(CNC(=O)c2cc1occc1n2(C))
- Standard InChI
- InChI=1S/C17H18N2O3/c1-3-21-15-7-5-4-6-12(15)11-18-17(20)14-10-16-13(19(14)2)8-9-22-16/h4-10H,3,11H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- o1ccc2[nH]c([CH]NCc3ccccc3)cc12
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.97
- 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 · 5309927