Molecule card · MolClass #27961
4242164
4242164: 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
- 4242164Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27961
- InChIKey
- YNKDEHKXKOAEBW-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(c1ccccc1)c3c4(cc(c2nnc(o2)S)s3)
- Standard InChI
- InChI=1S/C14H10N4OS2/c1-8-10-7-11(12-15-16-14(20)19-12)21-13(10)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,20)
- Stored Murcko scaffold
- n1nc(oc1)-c2sc3c(cnn3-c4ccccc4)c2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.93
- 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 · 4242164