Molecule card · MolClass #10317
2885911
2885911: 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
- 2885911HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10317
- InChIKey
- HJUVKDYKJMNHAU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2ccccc2(NC(=O)C(C)Oc1ccccc1)
- Standard InChI
- InChI=1S/C18H19NO4/c1-3-22-18(21)15-11-7-8-12-16(15)19-17(20)13(2)23-14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.989
- 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 · 2885911