Molecule card · MolClass #10226
3000142
3000142: 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
- 3000142HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10226
- InChIKey
- XLOJOFCNWNGSGN-UHFFFAOYSA-N
- Canonical SMILES
- CNc2c(c(N)c(C(=O)c1cccs1)s2)c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C17H13N3OS3/c1-19-16-12(17-20-9-5-2-3-6-10(9)23-17)13(18)15(24-16)14(21)11-7-4-8-22-11/h2-8,19H,18H2,1H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)-c3csc([CH]c4sccc4)c3
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.
- 2998964#10242
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.675
- 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 · 3000142