Molecule card · MolClass #32896
56319126
56319126: 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
- 56319126Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32896
- InChIKey
- KZIMMYJDUSAUBE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)C1=C(N)N(C)C(=O)N(C)C1(=O))SC3=NN(c2ccc(F)cc2)C(=S)S3
- Standard InChI
- InChI=1S/C17H16FN5O3S3/c1-8(12(24)11-13(19)21(2)16(26)22(3)14(11)25)28-15-20-23(17(27)29-15)10-6-4-9(18)5-7-10/h4-8H,19H2,1-3H3
- Stored Murcko scaffold
- n1cncc(c1)[CH]CSC2=NN([CH]S2)c3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 182 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.538 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.759
- 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 · 56319126