Molecule card · MolClass #34338
49679009
49679009: 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
- 49679009Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34338
- InChIKey
- MKZWAKZWQDNCOB-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1nnc(o1)SCC(=O)Nc2ccc(cc2)C(=O)OCC
- Standard InChI
- InChI=1S/C16H19N3O4S/c1-3-5-14-18-19-16(23-14)24-10-13(20)17-12-8-6-11(7-9-12)15(21)22-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,20)
- Stored Murcko scaffold
- n1nc(oc1)SC[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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.581
- 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 · 49679009