Molecule card · MolClass #27896
49673883
49673883: 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
- 49673883Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27896
- InChIKey
- UVDJXESGLSYDMV-UHFFFAOYSA-N
- Canonical SMILES
- CCc2ccc(C)[n+](CC(=O)c1cccs1)c2
- Standard InChI
- InChI=1S/C14H16NOS/c1-3-12-7-6-11(2)15(9-12)10-13(16)14-5-4-8-17-14/h4-9H,3,10H2,1-2H3/q+1
- Stored Murcko scaffold
- s1cccc1[CH]C[n+]2ccccc2
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.
- ZINC20096217#23811
- 49643913#28586
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.658
- 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 · 49673883