Molecule card · MolClass #27540
17413777
17413777: 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
- 17413777Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27540
- InChIKey
- IHMFAIONCZKJOR-WYMLVPIESA-N
- Canonical SMILES
- Fc5ccccc5(C=C4CCCC3=C4(Nc1nnnn1C3(c2ccccc2(F))))
- Standard InChI
- InChI=1S/C21H17F2N5/c22-17-10-3-1-6-13(17)12-14-7-5-9-16-19(14)24-21-25-26-27-28(21)20(16)15-8-2-4-11-18(15)23/h1-4,6,8,10-12,20H,5,7,9H2,(H,24,25,27)/b14-12+
- Stored Murcko scaffold
- n1nc2NC=3C(=Cc4ccccc4)CCCC3C(c5ccccc5)n2n1
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.
- 17511046#40357
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.699
- 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 · 17413777