Molecule card · MolClass #25523
846443
846443: 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
- 846443Antifungal Pump Inhibitors · compound_name846443Mitochondrial Fusion · compound_name
- MolClass ID
- 25523
- InChIKey
- BCSQOCJZQYFKBZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN2C(N)=CSC2(=NC1(=O))
- Standard InChI
- InChI=1S/C6H6N4OS/c1-3-5(11)8-6-10(9-3)4(7)2-12-6/h2H,7H2,1H3
- Stored Murcko scaffold
- N=1[CH]C=NN2C=CSC12
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.
- 850155#25699
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 182.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.692
- 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 · 846443
Mitochondrial Fusion
Dataset #19 · 846443