Molecule card · MolClass #30750
47194368
47194368: 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
- 47194368Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30750
- InChIKey
- CACZLKNGFOWIDQ-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cccc(c1)c3nnnn3(c2cccc(F)c2)
- Standard InChI
- InChI=1S/C13H8FN5O2/c14-10-4-2-5-11(8-10)18-13(15-16-17-18)9-3-1-6-12(7-9)19(20)21/h1-8H
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(n1)-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.782
- 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 · 47194368