Molecule card · MolClass #11017
652223
652223: 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
- 652223HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11017
- InChIKey
- HRTFFVMHRZLMMS-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CCC(CC=1)COC(=O)Nc2ccccc2
- Standard InChI
- InChI=1S/C15H19NO2/c1-12-7-9-13(10-8-12)11-18-15(17)16-14-5-3-2-4-6-14/h2-7,13H,8-11H2,1H3,(H,16,17)
- Stored Murcko scaffold
- O([CH]Nc1ccccc1)CC2CC=CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.438
- 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 · 652223