Molecule card · MolClass #31251
22402858
22402858: 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
- 22402858Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31251
- InChIKey
- DFYFZIWGYVYMMC-UHFFFAOYSA-N
- Canonical SMILES
- N#CC4=C(N)Nc2nc1ccccc1n2C4(c3ccc(F)cc3)
- Standard InChI
- InChI=1S/C17H12FN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)22-17-21-13-3-1-2-4-14(13)23(15)17/h1-8,15H,20H2,(H,21,22)
- Stored Murcko scaffold
- n1c2ccccc2n3c1NC=CC3c4ccccc4
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.
- 14729012#38776
- 4250074#39673
- 22401744#39813
- OC(=O)C1Nc2nc3ccccc3n2C(C=1)c1ccc(Cl)cc1#151736
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.021
- 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 · 22402858