Molecule card · MolClass #10221
3129893
3129893: 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
- 3129893HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10221
- InChIKey
- MXUQGHVBDMUJLL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCCCC(=O)C=2NC(=O)NC=2(CSc1nc(C)cc(C)n1)
- Standard InChI
- InChI=1S/C18H24N4O4S/c1-4-26-15(24)8-6-5-7-14(23)16-13(21-17(25)22-16)10-27-18-19-11(2)9-12(3)20-18/h9H,4-8,10H2,1-3H3,(H2,21,22,25)
- Stored Murcko scaffold
- n1cccnc1SCC2=CN[CH]N2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.188
- 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 · 3129893