Molecule card · MolClass #26860
24801018
24801018: 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
- 24801018Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26860
- InChIKey
- YZNOCZYSARSFSL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C2CN1C(=O)C4=C(N=C1S2)c5ccccc5(CC34(CCCC3))
- Standard InChI
- InChI=1S/C19H18N2O3S/c22-16-14-15(20-18-21(16)10-13(25-18)17(23)24)12-6-2-1-5-11(12)9-19(14)7-3-4-8-19/h1-2,5-6,13H,3-4,7-10H2,(H,23,24)
- Stored Murcko scaffold
- N1=C2SCCN2[CH]C3=C1c4ccccc4CC35CCCC5
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.
- 1364217#15026
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.747
- 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 · 24801018