Molecule card · MolClass #30445
49671341
49671341: 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
- 49671341Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30445
- InChIKey
- LMERAXUOVUHKGC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N2CCCNCC2
- Standard InChI
- InChI=1S/C15H17F3N4O2/c1-2-24-14(23)11-8-10(9-19)13(21-12(11)15(16,17)18)22-6-3-4-20-5-7-22/h8,20H,2-7H2,1H3
- Stored Murcko scaffold
- n1ccccc1N2CCNCCC2
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.
- 49671224#28548
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 78.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.685
- 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 · 49671341