Molecule card · MolClass #11029
651518
651518: 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
- 651518HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11029
- InChIKey
- CELUMUVSSNCHHJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3ncc2C(=O)N(C=Nc23)CC(=O)OCc4ccccc4
- Standard InChI
- InChI=1S/C21H18N4O3/c1-15-7-9-17(10-8-15)25-20-18(11-23-25)21(27)24(14-22-20)12-19(26)28-13-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]c2cnn(-c3ccccc3)c12)C[CH]OCc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.518
- 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 · 651518