Molecule card · MolClass #11104
646833
646833: 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
- 646833HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11104
- InChIKey
- XTVCOSJGLNFEMG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc2nnc(NC(=O)Nc1ccccc1)s2
- Standard InChI
- InChI=1S/C13H14N4O3S/c1-2-20-11(18)8-10-16-17-13(21-10)15-12(19)14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,17,19)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]Nc2ccccc2
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.
- 1519012#15617
- 859510#35485
- 7977598#51946
- CCS(=O)(=O)CCc1sc(NC(=O)Nc2cccc(c2)C(F)(F)F)nn1#151034
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.937
- 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 · 646833