Molecule card · MolClass #29104
3712078
3712078: 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
- 3712078Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29104
- InChIKey
- NZQKSERHESHFMM-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=Nc1cc(C)nn1(CCC#N))c2ccc(F)cc2
- Standard InChI
- InChI=1S/C15H16FN5/c1-11-10-14(21(20-11)9-3-8-17)19-15(18-2)12-4-6-13(16)7-5-12/h4-7,10H,3,9H2,1-2H3,(H,18,19)
- Stored Murcko scaffold
- n1ccc(N=Cc2ccccc2)[nH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.087
- 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 · 3712078