Molecule card · MolClass #10458
2064352
2064352: 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
- 2064352HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10458
- InChIKey
- FQWGQDLMIYSSIH-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(Cc1csc(N)n1)nnc2SCC(=O)NCc3ccccc3
- Standard InChI
- InChI=1S/C16H18N6OS2/c1-22-13(7-12-9-24-15(17)19-12)20-21-16(22)25-10-14(23)18-8-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H2,17,19)(H,18,23)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]NCc2ccccc2)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.566
- 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 · 2064352