Molecule card · MolClass #9926
5308221
5308221: 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
- 5308221HSP90 PPI Inhibition · compound_name7966423Mitochondrial Fusion · compound_name
- MolClass ID
- 9926
- InChIKey
- NORRPGKFSQKKJX-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1cccnc1C(=O)N3(Cc2cccs2)
- Standard InChI
- InChI=1S/C12H8N2O2S/c15-11-9-4-1-5-13-10(9)12(16)14(11)7-8-3-2-6-17-8/h1-6H,7H2
- Stored Murcko scaffold
- n1cccc2cn(cc12)Cc3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.743
- 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 · 5308221
Mitochondrial Fusion
Dataset #19 · 7966423