Molecule card · MolClass #10162
3234164
3234164: 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
- 3234164HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10162
- InChIKey
- XYXSSTKFAOJYTM-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c2ncc3N=C(C(=O)N(C1CC1)c3(n2))c4cccs4
- Standard InChI
- InChI=1S/C15H15N5OS/c1-19(2)15-16-8-10-13(18-15)20(9-5-6-9)14(21)12(17-10)11-4-3-7-22-11/h3-4,7-9H,5-6H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2C3CC3)c4sccc4)c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.362
- 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 · 3234164