Molecule card · MolClass #30656
26726681
26726681: 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
- 26726681Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30656
- InChIKey
- MEYBRRDRZNYOBF-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)n3ncc(C(=N)NOC(=O)c1ccccc1(F))c3(n2)
- Standard InChI
- InChI=1S/C16H14FN5O2/c1-9-7-10(2)22-15(20-9)12(8-19-22)14(18)21-24-16(23)11-5-3-4-6-13(11)17/h3-8H,1-2H3,(H2,18,21)
- Stored Murcko scaffold
- n1cccn2ncc([CH]NO[CH]c3ccccc3)c12
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.171
- 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 · 26726681