Molecule card · MolClass #11246
2103436
2103436: 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
- 2103436HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11246
- InChIKey
- JAEFOXANNAAWMF-UHFFFAOYSA-N
- Canonical SMILES
- Cc3noc(C)c3(COc1cccc(c1)C(=O)OCCOc2ccc(F)cc2)
- Standard InChI
- InChI=1S/C21H20FNO5/c1-14-20(15(2)28-23-14)13-27-19-5-3-4-16(12-19)21(24)26-11-10-25-18-8-6-17(22)7-9-18/h3-9,12H,10-11,13H2,1-2H3
- Stored Murcko scaffold
- n1occ(c1)COc2cccc([CH]OCCOc3ccccc3)c2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.565
- 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 · 2103436