Molecule card · MolClass #35348
14722682
14722682: 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
- 14722682Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35348
- InChIKey
- JFJQCQAUBVYCLI-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c2cccc1cccnc12)N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C19H19N3O2S/c23-25(24,18-10-4-6-16-7-5-11-20-19(16)18)22-14-12-21(13-15-22)17-8-2-1-3-9-17/h1-11H,12-15H2
- Stored Murcko scaffold
- n1cccc2cccc(SN3CCN(c4ccccc4)CC3)c12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.144
- 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 · 14722682