Molecule card · MolClass #35267
14737498
14737498: 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
- 14737498Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35267
- InChIKey
- BSYJIUMQMQBMEY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1CCC1)N3CCc2cc(ccc23)S(=O)(=O)NCc4ccccn4
- Standard InChI
- InChI=1S/C19H21N3O3S/c23-19(14-4-3-5-14)22-11-9-15-12-17(7-8-18(15)22)26(24,25)21-13-16-6-1-2-10-20-16/h1-2,6-8,10,12,14,21H,3-5,9,11,13H2
- Stored Murcko scaffold
- n1ccccc1CNSc2ccc3c(c2)CCN3[CH]C4CCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.435
- 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 · 14737498