Molecule card · MolClass #11219
14749
14749: 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
- 14749HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11219
- InChIKey
- DGQLVPJVXFOQEV-NGOCYOHBSA-N
- Canonical SMILES
- Cc1c(C(O)=O)c(O)cc2C(=O)c3c(O)c(O)c(c(O)c3(C(=O)c12))C4OC(CO)C(O)C(O)C4(O)
- Standard InChI
- InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1
- Stored Murcko scaffold
- O1CCCCC1c2ccc3cc4ccccc4cc3c2
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.
- 1260-17-9#3075
- 31297-82-2#6130
- 6604641#9769
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 9
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 242.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.326
- 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 · 14749