Molecule card · MolClass #25374
103210437
103210437: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103210437Liver Toxcicity · compound_name855669Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25374
- InChIKey
- NGOGFTYYXHNFQH-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c2cccc1cnccc12)N3CCCNCC3
- Standard InChI
- InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
- Stored Murcko scaffold
- n1ccc2c(SN3CCNCCC3)cccc2c1
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
- 5
- 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
- 70.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.886
- 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.
Liver Toxcicity
Dataset #17 · 103210437
Antifungal Pump Inhibitors
Dataset #18 · 855669
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM23