Molecule card · MolClass #29325
47194247
47194247: 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
- 47194247Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29325
- InChIKey
- GEHNJRMIJQBRBR-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NN(C)C(=O)C2(Cc1c(F)cccc1Cl)
- Standard InChI
- InChI=1S/C12H12ClFN2O/c1-7-8(12(17)16(2)15-7)6-9-10(13)4-3-5-11(9)14/h3-5,8H,6H2,1-2H3
- Stored Murcko scaffold
- [N]1N=CC([CH]1)Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.688 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.361
- 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 · 47194247