Molecule card · MolClass #33814
7971163
7971163: 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
- 7971163Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33814
- InChIKey
- ISIMEPKJLAPKAF-UHFFFAOYSA-N
- Canonical SMILES
- Fc1cccc(c1)Nc4ncnc3c4(cnn3(c2ccccc2))
- Standard InChI
- InChI=1S/C17H12FN5/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11H,(H,19,20,22)
- Stored Murcko scaffold
- n1cnc2c(cnn2-c3ccccc3)c1Nc4ccccc4
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.
- 1483876#14907
- 1318943#15035
- 1690113#15511
- Brc1ccccc1Nc1ncnc2n(ncc12)c1ccccc1#151246
- Cc1cccc(Nc2ncnc3n(ncc23)c2ccc(Cl)cc2)c1#151677
- CSc1ccccc1Nc1ncnc2n(ncc12)c1ccccc1#151678
- Fc1ccc(Nc2ncnc3n(ncc23)c2ccccc2)c(F)c1#151679
- COc1ccc(cc1)n1ncc2c(Nc3ccc(F)cc3F)ncnc12#151680
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.055
- 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 · 7971163