Molecule card · MolClass #34313
49717371
49717371: 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
- 49717371Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34313
- InChIKey
- KUTOALFLPRERHO-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NN(CC(=O)NCc1cccs1)C(=O)c3nn(c(C)c23)c4ccccc4
- Standard InChI
- InChI=1S/C20H19N5O2S/c1-13-18-14(2)25(15-7-4-3-5-8-15)23-19(18)20(27)24(22-13)12-17(26)21-11-16-9-6-10-28-16/h3-10H,11-12H2,1-2H3,(H,21,26)
- Stored Murcko scaffold
- N1=Cc2cn(nc2[CH]N1C[CH]NCc3sccc3)-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.474
- 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 · 49717371