Molecule card · MolClass #33257
22403897
22403897: 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
- 22403897Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33257
- InChIKey
- LTHHKJZFEWMBSQ-FOWTUZBSSA-N
- Canonical SMILES
- CCN3C(=O)C(=Cc2cccn2(c1ccc(cc1)[N+](=O)[O-]))N(CC)C3=S
- Standard InChI
- InChI=1S/C18H18N4O3S/c1-3-19-16(17(23)20(4-2)18(19)26)12-15-6-5-11-21(15)13-7-9-14(10-8-13)22(24)25/h5-12H,3-4H2,1-2H3/b16-12+
- Stored Murcko scaffold
- [N]1[CH][N]C([CH]1)=Cc2cccn2-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.834
- 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 · 22403897