Molecule card · MolClass #34924
22403100
22403100: 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
- 22403100Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34924
- InChIKey
- GOQJOWTYGSFMRK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2cn(nc2(c1ccc(F)cc1))c3ccccc3)N4CCCCC4
- Standard InChI
- InChI=1S/C21H20FN3O/c22-17-11-9-16(10-12-17)20-19(21(26)24-13-5-2-6-14-24)15-25(23-20)18-7-3-1-4-8-18/h1,3-4,7-12,15H,2,5-6,13-14H2
- Stored Murcko scaffold
- n1c(-c2ccccc2)c(cn1-c3ccccc3)[CH]N4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.511
- 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 · 22403100