Molecule card · MolClass #28727
842868
842868: 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
- 842868Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28727
- InChIKey
- NKJLOSQOHWZOFY-UHFFFAOYSA-N
- Canonical SMILES
- Fc4ccccc4(Cn2nnc1c(ncnc12)n3ccnc3)
- Standard InChI
- InChI=1S/C14H10FN7/c15-11-4-2-1-3-10(11)7-22-14-12(19-20-22)13(17-8-18-14)21-6-5-16-9-21/h1-6,8-9H,7H2
- Stored Murcko scaffold
- n1nn(c2ncnc(c12)-n3cncc3)Cc4ccccc4
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
- 5
- 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
- 74.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.848
- 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 · 842868