Molecule card · MolClass #31262
26664105
26664105: 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
- 26664105Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31262
- InChIKey
- DCUZLMUDNWZWNW-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C(=C1CC(NN1)c2ccc(cc2)Cl)C(=O)N(C)C3(=O)
- Standard InChI
- InChI=1S/C15H15ClN4O3/c1-19-13(21)12(14(22)20(2)15(19)23)11-7-10(17-18-11)8-3-5-9(16)6-4-8/h3-6,10,17-18H,7H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH][N][CH]C([CH]1)=C2NNC(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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.758 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.425
- 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 · 26664105