Molecule card · MolClass #10333
2844839
2844839: 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
- 2844839HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10333
- InChIKey
- ABKPCJYZQKKXBD-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOC(=O)C2CC=CCC2(C(=O)Oc1ccc(F)cc1(F))
- Standard InChI
- InChI=1S/C17H16F2O4/c1-2-9-22-16(20)12-5-3-4-6-13(12)17(21)23-15-8-7-11(18)10-14(15)19/h2-4,7-8,10,12-13H,1,5-6,9H2
- Stored Murcko scaffold
- O([CH]C1CC=CCC1)c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.303
- 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 · 2844839