Molecule card · MolClass #35498
847392
847392: 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
- 847392Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35498
- InChIKey
- SOWWXUOAKQFNCQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1CCCCC1)N2CCCC(C2)c3nc(no3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C20H24FN3O2/c21-17-10-8-14(9-11-17)18-22-19(26-23-18)16-7-4-12-24(13-16)20(25)15-5-2-1-3-6-15/h8-11,15-16H,1-7,12-13H2
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)C3CN([CH]C4CCCCC4)CCC3
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
- 59.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.309
- 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 · 847392