Molecule card · MolClass #34931
22401834
22401834: 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
- 22401834Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34931
- InChIKey
- LRLZBXRIABESDY-XYOKQWHBSA-N
- Canonical SMILES
- Oc1ccc(cc1)N3C(=O)C(=Cc2ccco2)SC3=S
- Standard InChI
- InChI=1S/C14H9NO3S2/c16-10-5-3-9(4-6-10)15-13(17)12(20-14(15)19)8-11-2-1-7-18-11/h1-8,16H/b12-8+
- Stored Murcko scaffold
- o1cccc1C=C2S[CH]N([CH]2)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.724
- 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 · 22401834