Molecule card · MolClass #26553
24832937
24832937: 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
- 24832937Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26553
- InChIKey
- WEHPWMPFYQGEQA-UHFFFAOYSA-O
- Canonical SMILES
- Nc4[n+](Cc2cccc1cccnc12)nc(c3ccccc3)s4
- Standard InChI
- InChI=1S/C18H14N4S/c19-18-22(21-17(23-18)14-6-2-1-3-7-14)12-15-9-4-8-13-10-5-11-20-16(13)15/h1-11,19H,12H2/p+1
- Stored Murcko scaffold
- n1cccc2cccc(c12)C[n+]3nc(sc3)-c4ccccc4
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
- 83.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.437
- 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 · 24832937