Molecule card · MolClass #10447
2101786
2101786: 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
- 2101786HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10447
- InChIKey
- UYGHTUHCYPBMOW-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)c2c(C)c1C(=O)NC(=Nc1s2)c3ccccn3
- Standard InChI
- InChI=1S/C17H18N4O2S/c1-4-21(5-2)17(23)13-10(3)12-15(22)19-14(20-16(12)24-13)11-8-6-7-9-18-11/h6-9H,4-5H2,1-3H3,(H,19,20,22)
- Stored Murcko scaffold
- n1ccccc1C2=Nc3sccc3[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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.346
- 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 · 2101786