Molecule card · MolClass #28496
24828022
24828022: 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
- 24828022Antifungal Pump Inhibitors · compound_name24828022Mitochondrial Fusion · compound_name
- MolClass ID
- 28496
- InChIKey
- OJZPXUOLAGELTQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2=NC(NC(=N2)SC)C(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C12H12Cl3N3S/c1-7-3-5-8(6-4-7)9-16-10(12(13,14)15)18-11(17-9)19-2/h3-6,10H,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- N1=CNCN=C1c2ccccc2
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
- 3
- 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
- 62.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.669 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.678
- 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 · 24828022
Mitochondrial Fusion
Dataset #19 · 24828022