Molecule card · MolClass #10327
2866410
2866410: 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
- 2866410HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10327
- InChIKey
- ZVXHXOUWEKSRTE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(N)sc1c3csc(Nc2ccccc2)n3
- Standard InChI
- InChI=1S/C13H12N4S2/c1-8-11(19-12(14)15-8)10-7-18-13(17-10)16-9-5-3-2-4-6-9/h2-7H,1H3,(H2,14,15)(H,16,17)
- Stored Murcko scaffold
- n1csc(c1)-c2nc(sc2)Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2
- 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 · 2866410