Molecule card · MolClass #31350
24829388
24829388: 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
- 24829388Antifungal Pump Inhibitors · compound_name24829388Mitochondrial Fusion · compound_name
- MolClass ID
- 31350
- InChIKey
- VAANJUNUJACKBW-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=Nc1ccc(C(=O)OC)s1)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C14H13ClN2O2S/c1-16-13(9-3-5-10(15)6-4-9)17-12-8-7-11(20-12)14(18)19-2/h3-8H,1-2H3,(H,16,17)
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2sccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.785 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.962
- 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 · 24829388
Mitochondrial Fusion
Dataset #19 · 24829388