Molecule card · MolClass #11012
652581
652581: 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
- 652581HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11012
- InChIKey
- MMRJQIQJHVBVQY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)Cc2ccc(O)c3ncccc23
- Standard InChI
- InChI=1S/C18H22N2O3/c1-2-23-18(22)13-7-10-20(11-8-13)12-14-5-6-16(21)17-15(14)4-3-9-19-17/h3-6,9,13,21H,2,7-8,10-12H2,1H3
- Stored Murcko scaffold
- n1cccc2c1cccc2CN3CCCCC3
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
- 5
- 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
- 62.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.13
- 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 · 652581