Molecule card · MolClass #34675
24802948
24802948: 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
- 24802948Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34675
- InChIKey
- XCAXHTZYEUAAFV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2nc(nc(C)c2(cc1(C)))Nc4nc(O)cc(CSc3nnc(C)s3)n4
- Standard InChI
- InChI=1S/C19H19N7OS2/c1-9-5-14-11(3)20-17(22-15(14)6-10(9)2)24-18-21-13(7-16(27)23-18)8-28-19-26-25-12(4)29-19/h5-7H,8H2,1-4H3,(H2,20,21,22,23,24,27)
- Stored Murcko scaffold
- n1nc(sc1)SCc2nc(ncc2)Nc3ncc4ccccc4n3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 163.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.389
- 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 · 24802948