Molecule card · MolClass #30041
17412286
17412286: 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
- 17412286Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30041
- InChIKey
- IKPWTAPUHZTEEW-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc2NC(=O)C(=NN(C)C(NC)=S)c2(c1)
- Standard InChI
- InChI=1S/C13H16N4OS/c1-4-8-5-6-10-9(7-8)11(12(18)15-10)16-17(3)13(19)14-2/h5-7H,4H2,1-3H3,(H,14,19)(H,15,16,18)
- Stored Murcko scaffold
- c1ccc2[nH]ccc2c1
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 00650#14
- LOPAC 00557#30
- LOPAC 00362#40
- LOPAC 00682#67
- LOPAC 00743#137
- LOPAC 00421#303
- LOPAC 00498#306
- LOPAC 00871#360
- LOPAC 00544#549
- LOPAC 00976#552
- LOPAC 00939#554
- LOPAC 00552#567
- LOPAC 00551#576
- LOPAC 01030#675
- LOPAC 00520#719
- LOPAC 01058#721
- LOPAC 00518#743
- LOPAC 00519#753
- LOPAC 00140#882
- LOPAC 00504#950
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.971
- 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 · 17412286