Molecule card · MolClass #25320
103293859
103293859: 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
- 103293859Liver Toxcicity · compound_name49648708Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25320
- InChIKey
- XFYDIVBRZNQMJC-UHFFFAOYSA-N
- Canonical SMILES
- C1CNC(=N1)Nc3c(ccc2nsnc23)Cl
- Standard InChI
- InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)
- Stored Murcko scaffold
- n1snc2c1cccc2NC3=NCCN3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.713 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.247
- 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 · 103293859
Antifungal Pump Inhibitors
Dataset #18 · 49648708