Molecule card · MolClass #11252
1379435
1379435: 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
- 1379435HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11252
- InChIKey
- SQOOOVPRBAGELK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCC(F)(F)C(F)F)c2ccccc2(C(=O)Oc1ccc(F)cc1(F))
- Standard InChI
- InChI=1S/C17H10F6O4/c18-9-5-6-13(12(19)7-9)27-15(25)11-4-2-1-3-10(11)14(24)26-8-17(22,23)16(20)21/h1-7,16H,8H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)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.
- acetylsalicylic_acid#1240
- Acetylsalicylsalicylic acid#1562
- EUGENYL BENZOATE#2178
- FENAMISAL#2222
- ACETAMINOSALOL#2224
- DIFFRACTIC ACID#2335
- 5003-48-5#2736
- 118-55-8#3240
- 1913313#11320
- 1489837#11322
- 1008886#11324
- 745#19255
- 3358#21763
- 4204#22557
- 4822#23150
- 858691#47761
- 24783774#49763
- BTB 05419#80325
- BTB 05661#80327
- [O-][N+](=O)c1cc(ccc1OC(=O)c1c(F)cccc1F)C(F)(F)F#154245
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.572
- 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 · 1379435