Molecule card · MolClass #33268
4243926
4243926: 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
- 4243926Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33268
- InChIKey
- ZPUPGQSMGFZRIV-KNTRCKAVSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N=C(C)N2CCN(C2)S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C18H21N3O4S2/c1-15-8-10-17(11-9-15)26(22,23)19-16(2)20-12-13-21(14-20)27(24,25)18-6-4-3-5-7-18/h3-11H,12-14H2,1-2H3/b19-16+
- Stored Murcko scaffold
- N(Sc1ccccc1)=CN2CN(Sc3ccccc3)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.34
- 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 · 4243926