Molecule card · MolClass #10414
2158957
2158957: 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
- 2158957HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10414
- InChIKey
- QQHAYKBTHKPKQW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N3COCC3(C)(C))o4
- Standard InChI
- InChI=1S/C21H22N4O6S/c1-21(2)12-30-13-25(21)32(27,28)17-10-6-14(7-11-17)18(26)22-20-24-23-19(31-20)15-4-8-16(29-3)9-5-15/h4-11H,12-13H2,1-3H3,(H,22,24,26)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2ccc(SN3COCC3)cc2)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.972
- 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 · 2158957