Molecule card · MolClass #10429
2147269
2147269: 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
- 2147269HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10429
- InChIKey
- MDNFMFRWNSDRPA-VMPITWQZSA-N
- Canonical SMILES
- Cn2c(Cc1csc(N)n1)nnc2SCC=Cc3ccccc3
- Standard InChI
- InChI=1S/C16H17N5S2/c1-21-14(10-13-11-23-15(17)18-13)19-20-16(21)22-9-5-8-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3,(H2,17,18)/b8-5+
- Stored Murcko scaffold
- n1nc([nH]c1SCC=Cc2ccccc2)Cc3ncsc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.996
- 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 · 2147269