Molecule card · MolClass #9829
6602539
6602539: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 6602539HSP90 PPI Inhibition · compound_name843882Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 9829
- InChIKey
- OYYGTBRHLZMEHT-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(nnc1SC)C2CCCN2
- Standard InChI
- InChI=1S/C8H14N4S/c1-12-7(6-4-3-5-9-6)10-11-8(12)13-2/h6,9H,3-5H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1)C2NCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.236
- 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 · 6602539
Antifungal Pump Inhibitors
Dataset #18 · 843882