Molecule card · MolClass #30819
14727744
14727744: 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
- 14727744Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30819
- InChIKey
- CKUUJLGCUJJIBI-OMCISZLKSA-N
- Canonical SMILES
- N#Cc3c1CCCc1sc3(N=Cc2cc(cs2)Br)
- Standard InChI
- InChI=1S/C13H9BrN2S2/c14-8-4-9(17-7-8)6-16-13-11(5-15)10-2-1-3-12(10)18-13/h4,6-7H,1-3H2/b16-6+
- Stored Murcko scaffold
- N(=Cc1sccc1)c2sc3c(c2)CCC3
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
- 2
- 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
- 92.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.104
- 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 · 14727744