Molecule card · MolClass #27606
17402747
17402747: 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
- 17402747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27606
- InChIKey
- VIJKPGLSWADBGL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCN1N=CC(=C(C1(=O))Cl)Cl)c2cccc(c2)C(F)(F)F
- Standard InChI
- InChI=1S/C13H7Cl2F3N2O3/c14-9-5-19-20(11(21)10(9)15)6-23-12(22)7-2-1-3-8(4-7)13(16,17)18/h1-5H,6H2
- Stored Murcko scaffold
- N1=CC=C[CH]N1CO[CH]c2ccccc2
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.
- 14729821#51763
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.108 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.162
- 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 · 17402747