Molecule card · MolClass #9715
4051
4051: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4051P.falciparum Sensitivity · compound_name56463508Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 9715
- InChIKey
- ZRVUJXDFFKFLMG-UHFFFAOYSA-M
- Canonical SMILES
- Cc3cnc(NC(=O)C2=C([O-])c1ccccc1S(=O)(=O)N2(C))s3
- Standard InChI
- InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/p-1
- Stored Murcko scaffold
- n1ccsc1N[CH]C2=Cc3ccccc3SN2
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.
- LOPAC 01322#698
- meloxicam#1241
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.715
- 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.
P.falciparum Sensitivity
Dataset #8 · 4051
Antifungal Pump Inhibitors
Dataset #18 · 56463508