Molecule card · MolClass #10028
3241161
3241161: 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
- 3241161HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10028
- InChIKey
- WQWWJORRPJJYCY-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1=C(N)SC(N)=C(C#N)C1c3ccnc2ccccc23
- Standard InChI
- InChI=1S/C16H11N5S/c17-7-11-14(12(8-18)16(20)22-15(11)19)10-5-6-21-13-4-2-1-3-9(10)13/h1-6,14H,19-20H2
- Stored Murcko scaffold
- n1ccc(c2ccccc12)C3C=CSC=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.
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.75
- 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 · 3241161