Molecule card · MolClass #10453
2082094
2082094: 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
- 2082094HSP90 PPI Inhibition · compound_name3713133Mitochondrial Fusion · compound_name
- MolClass ID
- 10453
- InChIKey
- ANEULYGKZNTCEI-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc2cccc1ncccc12)c3cccs3
- Standard InChI
- InChI=1S/C13H10N2O2S2/c16-19(17,13-7-3-9-18-13)15-12-6-1-5-11-10(12)4-2-8-14-11/h1-9,15H
- Stored Murcko scaffold
- n1cccc2c1cccc2NSc3sccc3
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.
- 2082098#10452
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.88
- 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 · 2082094
Mitochondrial Fusion
Dataset #19 · 3713133