Molecule card · MolClass #29172
57259861
57259861: 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
- 57259861Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29172
- InChIKey
- GKLVAMQDPDMZMV-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1cccc(c1)OC(=O)C2=CC=CN3CCS(=O)(=O)N=C23
- Standard InChI
- InChI=1S/C16H14N2O5S/c1-11(19)12-4-2-5-13(10-12)23-16(20)14-6-3-7-18-8-9-24(21,22)17-15(14)18/h2-7,10H,8-9H2,1H3
- Stored Murcko scaffold
- N=1SCCN2C=CC=C([CH]Oc3ccccc3)C12
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
- 6
- 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
- 101.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.822
- 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 · 57259861