Molecule card · MolClass #33973
22414193
22414193: 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
- 22414193Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33973
- InChIKey
- XVGNTEMJJLVICT-ONEGZZNKSA-N
- Canonical SMILES
- CCn3cc(C=CC(=O)Nc2ccn(Cc1c(F)c(F)cc(F)c1(F))n2)cn3
- Standard InChI
- InChI=1S/C18H15F4N5O/c1-2-26-9-11(8-23-26)3-4-16(28)24-15-5-6-27(25-15)10-12-17(21)13(19)7-14(20)18(12)22/h3-9H,2,10H2,1H3,(H,24,25,28)/b4-3+
- Stored Murcko scaffold
- n1cc(C=C[CH]Nc2nn(cc2)Cc3ccccc3)c[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.
- 22414066#40957
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.435
- 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 · 22414193