Molecule card · MolClass #31555
24793825
24793825: 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
- 24793825Antifungal Pump Inhibitors · compound_name24793825Mitochondrial Fusion · compound_name
- MolClass ID
- 31555
- InChIKey
- DYCKDESXKLNYEI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnc(nc1)SCc2cnc(C)nc2(N)
- Standard InChI
- InChI=1S/C11H13N5S/c1-7-3-14-11(15-4-7)17-6-9-5-13-8(2)16-10(9)12/h3-5H,6H2,1-2H3,(H2,12,13,16)
- Stored Murcko scaffold
- n1cncc(c1)CSc2ncccn2
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.
- 24788236#44401
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.164
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24793825
Mitochondrial Fusion
Dataset #19 · 24793825