Molecule card · MolClass #11090
647787
647787: 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
- 647787HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11090
- InChIKey
- UHCGLPIIAIQGKU-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1nc(nc(n1)SCCOC(=O)c2ccccc2)N(C)C
- Standard InChI
- InChI=1S/C16H21N5O2S/c1-20(2)14-17-15(21(3)4)19-16(18-14)24-11-10-23-13(22)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
- Stored Murcko scaffold
- n1cnc(nc1)SCCO[CH]c2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.287
- 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 · 647787