Molecule card · MolClass #27467
85271834
85271834: 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
- 85271834Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27467
- InChIKey
- UKHOTCUVWGHQDN-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c4cc(Br)sc4(c2C=NN(Cc1c(F)cccc1Cl)C(=O)c23)
- Standard InChI
- InChI=1S/C16H10BrClFN3OS/c1-21-12-5-13(17)24-15(12)8-6-20-22(16(23)14(8)21)7-9-10(18)3-2-4-11(9)19/h2-6H,7H2,1H3
- Stored Murcko scaffold
- N1=Cc2c3sccc3[nH]c2[CH]N1Cc4ccccc4
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.
- 851783#37832
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
- 65.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.692 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.867
- 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 · 85271834