Molecule card · MolClass #31212
17402889
17402889: 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
- 17402889Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31212
- InChIKey
- LTYDTUSBEKFFJD-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C(=CC(=CN2(Cc1c(cccc1Cl)Cl))C(F)(F)F)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H7Cl2F3N2O3/c14-9-2-1-3-10(15)8(9)6-19-5-7(13(16,17)18)4-11(12(19)21)20(22)23/h1-5H,6H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2C=CC=C[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.108 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.08
- 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 · 17402889