Molecule card · MolClass #25613
24811183
24811183: 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
- 24811183Antifungal Pump Inhibitors · compound_name24811183Mitochondrial Fusion · compound_name
- MolClass ID
- 25613
- InChIKey
- KZZJOPJMJGAMBJ-UHFFFAOYSA-N
- Canonical SMILES
- CCSC3=NNC2=NC4=Nc1c(C)cccc1C4(=NN23)
- Standard InChI
- InChI=1S/C13H12N6S/c1-3-20-13-17-16-12-15-11-10(18-19(12)13)8-6-4-5-7(2)9(8)14-11/h4-6H,3H2,1-2H3,(H,14,15,16)
- Stored Murcko scaffold
- N1=CN2N=C3C(=Nc4ccccc43)N=C2N1
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
- 6
- 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
- 90.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.146
- 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 · 24811183
Mitochondrial Fusion
Dataset #19 · 24811183