Molecule card · MolClass #32241
24825621
24825621: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24825621Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32241
- InChIKey
- LWDGAEIEXHVRPW-UHFFFAOYSA-N
- Canonical SMILES
- N=C1N(C=CS1)CC(=O)NCc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C12H11Cl2N3OS/c13-9-2-1-8(10(14)5-9)6-16-11(18)7-17-3-4-19-12(17)15/h1-5,15H,6-7H2,(H,16,18)
- Stored Murcko scaffold
- S1C=CN([CH]1)C[CH]NCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.674
- 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 · 24825621