Molecule card · MolClass #35164
17411145
17411145: 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
- 17411145Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35164
- InChIKey
- ABPPDADGZJPTTR-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C(C#N)=CN(CCNc1ncc(cc1Cl)C(F)(F)F)C2(=O)
- Standard InChI
- InChI=1S/C14H11ClF3N5O2/c1-22-12(24)8(5-19)7-23(13(22)25)3-2-20-11-10(15)4-9(6-21-11)14(16,17)18/h4,6-7H,2-3H2,1H3,(H,20,21)
- Stored Murcko scaffold
- [N]1[CH]C=CN([CH]1)CCNc2ncccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.718 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.531
- 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 · 17411145