Molecule card · MolClass #31141
26664017
26664017: 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
- 26664017Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31141
- InChIKey
- KUKDZUSFBRUIRU-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C(=C2CC(c1ccccc1)N(N2)C(=O)CCl)C(=O)N(C)C3(=O)
- Standard InChI
- InChI=1S/C17H17ClN4O4/c1-20-15(24)14(16(25)21(2)17(20)26)11-8-12(10-6-4-3-5-7-10)22(19-11)13(23)9-18/h3-7,12,19H,8-9H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH][N][CH]C([CH]1)=C2N[N]C(c3ccccc3)C2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.795 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.607
- 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 · 26664017