Molecule card · MolClass #28858
4254827
4254827: 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
- 4254827Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28858
- InChIKey
- CPYKQGBCJZBGDB-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c2nc(N)nc(CSc1nnnn1(C))n2
- Standard InChI
- InChI=1S/C8H13N9S/c1-16(2)7-11-5(10-6(9)12-7)4-18-8-13-14-15-17(8)3/h4H2,1-3H3,(H2,9,10,11,12)
- Stored Murcko scaffold
- n1n[nH]c(n1)SCc2ncncn2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.221
- 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 · 4254827