Molecule card · MolClass #10470
2051224
2051224: 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
- 2051224HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10470
- InChIKey
- XJSRTQUZHVMKGP-UHFFFAOYSA-N
- Canonical SMILES
- COCc3nnc(NC(=O)c1ccc(cc1)S(=O)(=O)N(C)C2CCCCC2)o3
- Standard InChI
- InChI=1S/C18H24N4O5S/c1-22(14-6-4-3-5-7-14)28(24,25)15-10-8-13(9-11-15)17(23)19-18-21-20-16(27-18)12-26-2/h8-11,14H,3-7,12H2,1-2H3,(H,19,21,23)
- Stored Murcko scaffold
- n1nc(oc1)N[CH]c2ccc(SNC3CCCCC3)cc2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.036
- 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 · 2051224