Molecule card · MolClass #33515
49825758
49825758: 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
- 49825758Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33515
- InChIKey
- UCLRWAJGQBKECA-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc2ccccc2(c1))n3cccn3
- Standard InChI
- InChI=1S/C13H10N2O2S/c16-18(17,15-9-3-8-14-15)13-7-6-11-4-1-2-5-12(11)10-13/h1-10H
- Stored Murcko scaffold
- n1cccn1Sc2ccc3ccccc3c2
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.
- 1581090#17915
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.91
- 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 · 49825758