Molecule card · MolClass #33019
14729658
14729658: 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
- 14729658Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33019
- InChIKey
- SYHKFMQGYBUBRJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)c1cc2nc(cc(C(F)F)n2(n1))C3CC3
- Standard InChI
- InChI=1S/C14H14F2N4O/c1-2-5-17-14(21)10-7-12-18-9(8-3-4-8)6-11(13(15)16)20(12)19-10/h2,6-8,13H,1,3-5H2,(H,17,21)
- Stored Murcko scaffold
- n1ccc2nc(ccn12)C3CC3
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.69
- 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 · 14729658