Molecule card · MolClass #10943
659525
659525: 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
- 659525HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10943
- InChIKey
- QKXGHUBYDLWLFT-UHFFFAOYSA-N
- Canonical SMILES
- COCCCNC(=O)c3c(N)n(c1cccc(c1)S(N)(=O)=O)c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C21H22N6O4S/c1-31-11-5-10-24-21(28)17-18-20(26-16-9-3-2-8-15(16)25-18)27(19(17)22)13-6-4-7-14(12-13)32(23,29)30/h2-4,6-9,12H,5,10-11,22H2,1H3,(H,24,28)(H2,23,29,30)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1ccn3-c4ccccc4
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.
- 662418#10905
- 662258#10914
- 659542#10942
- 1131459#13593
- 1652009#13595
- 1337760#13661
- Cc1ccc(n2c(N)c(C#N)c3nc4ccccc4nc23)c(C)c1#151350
- CCOC(=O)c1c(N)n(c2cc(C)ccc2C)c2nc3ccccc3nc21#151351
- CCOc1ccc(cc1)n1c(N)c(C#N)c2nc3ccccc3nc12#151352
- Cc1cc(C)cc(c1)n1c(N)c(C#N)c2nc3ccccc3nc12#151354
- COc1cccc(c1)n1c(N)c(C#N)c2nc3ccccc3nc12#151355
- CCOC(=O)c1c(N)n(c2ccc(C)c(Cl)c2)c2nc3ccccc3nc21#151356
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 163.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.856
- 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 · 659525