Molecule card · MolClass #9941
4569772
4569772: 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
- 4569772HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9941
- InChIKey
- CYRXMHKMPVFLBA-UHFFFAOYSA-N
- Canonical SMILES
- Oc4c(C(c1cccs1)N2CCN(CC2)c3ccccc3)sc5ncnn45
- Standard InChI
- InChI=1S/C19H19N5OS2/c25-18-17(27-19-20-13-21-24(18)19)16(15-7-4-12-26-15)23-10-8-22(9-11-23)14-5-2-1-3-6-14/h1-7,12-13,16,25H,8-11H2
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3sccc3)N4CCN(c5ccccc5)CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.493
- 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 · 4569772