Molecule card · MolClass #27095
56322323
56322323: 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
- 56322323Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27095
- InChIKey
- KWIRWAYVYATHBY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc3nnc(NC(=O)C1CSC2(C)(CCC(=O)N12))s3
- Standard InChI
- InChI=1S/C13H16N4O2S3/c1-3-6-20-12-16-15-11(22-12)14-10(19)8-7-21-13(2)5-4-9(18)17(8)13/h3,8H,1,4-7H2,2H3,(H,14,15,19)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]C2N3[CH]CCC3SC2
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
- 154.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.904
- 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 · 56322323