Molecule card · MolClass #30825
49674726
49674726: 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
- 49674726Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30825
- InChIKey
- ARADHKZLFNBHPK-UHFFFAOYSA-N
- Canonical SMILES
- O=S3(=O)(OCCC(c1ccccc1)N3(Cc2ccccc2))
- Standard InChI
- InChI=1S/C16H17NO3S/c18-21(19)17(13-14-7-3-1-4-8-14)16(11-12-20-21)15-9-5-2-6-10-15/h1-10,16H,11-13H2
- Stored Murcko scaffold
- O1SN(Cc2ccccc2)C(c3ccccc3)CC1
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
- 4
- 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
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.369
- 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 · 49674726