Molecule card · MolClass #27573
3714031
3714031: 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
- 3714031Antifungal Pump Inhibitors · compound_name3714031Mitochondrial Fusion · compound_name
- MolClass ID
- 27573
- InChIKey
- VJWCANDGQDWVHM-UHFFFAOYSA-N
- Canonical SMILES
- CCSc2nnc1c(cc(cn12)Cl)Cl
- Standard InChI
- InChI=1S/C8H7Cl2N3S/c1-2-14-8-12-11-7-6(10)3-5(9)4-13(7)8/h3-4H,2H2,1H3
- Stored Murcko scaffold
- n1nc2ccccn2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.134 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.129
- 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 · 3714031
Mitochondrial Fusion
Dataset #19 · 3714031