Molecule card · MolClass #14793
1983085
1983085: 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
- 857425Antifungal Pump Inhibitors · compound_name857425Mitochondrial Fusion · compound_name
- MolClass ID
- 14793
- InChIKey
- QGCRDDQZBYEZLR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc2nc(cn2(nc1(C)))c3cccs3
- Standard InChI
- InChI=1S/C11H10N4S/c1-7-8(2)14-15-6-9(13-11(15)12-7)10-4-3-5-16-10/h3-6H,1-2H3
- Stored Murcko scaffold
- n1ccnn2cc(nc12)-c3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.986
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1983085
Antifungal Pump Inhibitors
Dataset #18 · 857425
Mitochondrial Fusion
Dataset #19 · 857425