Molecule card · MolClass #10619
895539
895539: 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
- 895539HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10619
- InChIKey
- KMGBZJVYWMTNGB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1ccc(cc1)Oc2nc(nc(n2)SC)N(C)C
- Standard InChI
- InChI=1S/C15H18N4O3S/c1-5-21-12(20)10-6-8-11(9-7-10)22-14-16-13(19(2)3)17-15(18-14)23-4/h6-9H,5H2,1-4H3
- Stored Murcko scaffold
- n1cnc(nc1)Oc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.235
- 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 · 895539