Molecule card · MolClass #28710
861111
861111: 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
- 861111Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28710
- InChIKey
- MCQNXECYOHEZOU-DNTJNYDQSA-N
- Canonical SMILES
- FC(F)(F)c1cccc(c1)n3cccc3(C=Nn2cnnc2)
- Standard InChI
- InChI=1S/C14H10F3N5/c15-14(16,17)11-3-1-4-12(7-11)22-6-2-5-13(22)8-20-21-9-18-19-10-21/h1-10H/b20-8+
- Stored Murcko scaffold
- n1ncn(N=Cc2cccn2-c3ccccc3)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.582
- 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 · 861111