Molecule card · MolClass #30685
4265561
4265561: 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
- 4265561Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30685
- InChIKey
- NAQDKJULLXUIRY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(cs1)CSc3nc4nncc4(c(O)n3(c2ccccc2))
- Standard InChI
- InChI=1S/C16H13N5OS2/c1-10-18-11(8-23-10)9-24-16-19-14-13(7-17-20-14)15(22)21(16)12-5-3-2-4-6-12/h2-8,22H,9H2,1H3
- Stored Murcko scaffold
- n1nc-2nc(SCc3ncsc3)n(cc2c1)-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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.96
- 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 · 4265561