Molecule card · MolClass #29541
49816103
49816103: 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
- 49816103Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29541
- InChIKey
- VOEJGNTVTZYAPQ-UHFFFAOYSA-N
- Canonical SMILES
- COCCN1CN=C(NC1)NS(=O)(=O)c2ccc(C)cc2
- Standard InChI
- InChI=1S/C13H20N4O3S/c1-11-3-5-12(6-4-11)21(18,19)16-13-14-9-17(10-15-13)7-8-20-2/h3-6H,7-10H2,1-2H3,(H2,14,15,16)
- Stored Murcko scaffold
- N1=C(NSc2ccccc2)NCNC1
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.
- 49827868#29406
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.151
- 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 · 49816103