Molecule card · MolClass #35224
16953181
16953181: 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
- 16953181Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35224
- InChIKey
- XIXZSCDNSBHSHG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1N=C(C=CC1(=O))c2ccc(F)cc2)Nc3ccc(cc3)C(=O)NC4CC4
- Standard InChI
- InChI=1S/C22H19FN4O3/c23-16-5-1-14(2-6-16)19-11-12-21(29)27(26-19)13-20(28)24-17-7-3-15(4-8-17)22(30)25-18-9-10-18/h1-8,11-12,18H,9-10,13H2,(H,24,28)(H,25,30)
- Stored Murcko scaffold
- N1=C(C=C[CH]N1C[CH]Nc2ccc(cc2)[CH]NC3CC3)c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.903
- 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 · 16953181