Molecule card · MolClass #28226
17504383
17504383: 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
- 17504383Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28226
- InChIKey
- IWSDVPIJHURQEI-PBHICJAKSA-N
- Canonical SMILES
- N#CC3=C(N)C1=CCCCC1C(c2cccc(F)c2)C3(C#N)(C#N)
- Standard InChI
- InChI=1S/C19H15FN4/c20-13-5-3-4-12(8-13)17-14-6-1-2-7-15(14)18(24)16(9-21)19(17,10-22)11-23/h3-5,7-8,14,17H,1-2,6,24H2/t14-,17+/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2CC=CC3=CCCCC32
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.
- 17505392#50670
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.182
- 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 · 17504383