Molecule card · MolClass #31205
49719276
49719276: 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
- 49719276Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31205
- InChIKey
- NGURGWSGLCJUBA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cccn1)N2CCCC(C2)Nc3ccc(F)c(F)c3
- Standard InChI
- InChI=1S/C16H18F2N4O/c17-14-5-4-12(9-15(14)18)20-13-3-1-7-21(10-13)16(23)11-22-8-2-6-19-22/h2,4-6,8-9,13,20H,1,3,7,10-11H2
- Stored Murcko scaffold
- n1cccn1C[CH]N2CCCC(Nc3ccccc3)C2
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
- 50.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.234
- 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 · 49719276