Molecule card · MolClass #10353
2525612
2525612: 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
- 2525612HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10353
- InChIKey
- XNEHUAKGYXQSBF-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2ccsc2(NC(=O)c1ccccn1)
- Standard InChI
- InChI=1S/C11H7N3OS/c12-7-8-4-6-16-11(8)14-10(15)9-3-1-2-5-13-9/h1-6H,(H,14,15)
- Stored Murcko scaffold
- n1ccccc1[CH]Nc2sccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.9
- 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 · 2525612