Molecule card · MolClass #34334
49680343
49680343: 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
- 49680343Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34334
- InChIKey
- GRJOWGDLZJKCCB-MDZDMXLPSA-N
- Canonical SMILES
- CC(=O)N(C)c1ccc(cc1)NC(NC(=O)C=Cc2ccco2)=S
- Standard InChI
- InChI=1S/C17H17N3O3S/c1-12(21)20(2)14-7-5-13(6-8-14)18-17(24)19-16(22)10-9-15-4-3-11-23-15/h3-11H,1-2H3,(H2,18,19,22,24)/b10-9+
- Stored Murcko scaffold
- o1cccc1C=C[CH]N[CH]Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.813
- 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 · 49680343