Molecule card · MolClass #26933
4263997
4263997: 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
- 4263997Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26933
- InChIKey
- PJTOEBAVIIWJKY-UHFFFAOYSA-N
- Canonical SMILES
- CNc1nc(ncc1(F))N3CCc2ccccc23
- Standard InChI
- InChI=1S/C13H13FN4/c1-15-12-10(14)8-16-13(17-12)18-7-6-9-4-2-3-5-11(9)18/h2-5,8H,6-7H2,1H3,(H,15,16,17)
- Stored Murcko scaffold
- n1cccnc1N2c3ccccc3CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.733
- 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 · 4263997