Molecule card · MolClass #34546
24841331
24841331: 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
- 24841331Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34546
- InChIKey
- ADTUHYKLZVMHOT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1cccc[n+]1([O-]))Nc3ccccc3(Oc2ccccc2)
- Standard InChI
- InChI=1S/C19H16N2O3S/c22-18(14-25-19-12-6-7-13-21(19)23)20-16-10-4-5-11-17(16)24-15-8-2-1-3-9-15/h1-13H,14H2,(H,20,22)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccccc2N[CH]CSc3cccc[nH+]3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.12
- 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 · 24841331