Molecule card · MolClass #33115
17508203
17508203: 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
- 17508203Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33115
- InChIKey
- FKRBNJLJEBAMMX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CN(C(=O)N1)C(NC(=O)c2ccco2)C(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C11H8Cl3N3O4/c12-11(13,14)9(16-8(19)6-2-1-5-21-6)17-4-3-7(18)15-10(17)20/h1-5,9H,(H,16,19)(H,15,18,20)
- Stored Murcko scaffold
- o1cccc1[CH]NCN2C=C[CH]N[CH]2
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.
- 17505085#41298
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.623
- 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 · 17508203