Molecule card · MolClass #30479
49679218
49679218: 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
- 49679218Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30479
- InChIKey
- AEGGOLBRZINYTE-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nnc3c(nc1ccccc1n23)C(F)(F)F
- Standard InChI
- InChI=1S/C10H6F3N5/c11-10(12,13)7-8-16-17-9(14)18(8)6-4-2-1-3-5(6)15-7/h1-4H,(H2,14,17)
- Stored Murcko scaffold
- n1nc2cnc3ccccc3n2c1
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.541
- 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 · 49679218