Molecule card · MolClass #33919
17434120
17434120: 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
- 17434120Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33919
- InChIKey
- ODFYKOUKULBIAM-BOPFTXTBSA-N
- Canonical SMILES
- Cc3nn(c(O)c3(C=C1C(=O)NN(C1(=O))c2ccc(F)cc2))c4ccccc4
- Standard InChI
- InChI=1S/C20H15FN4O3/c1-12-16(19(27)24(22-12)14-5-3-2-4-6-14)11-17-18(26)23-25(20(17)28)15-9-7-13(21)8-10-15/h2-11,27H,1H3,(H,23,26)/b17-11-
- Stored Murcko scaffold
- n1cc(C=C2[CH]NN([CH]2)c3ccccc3)cn1-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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.566
- 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 · 17434120