Molecule card · MolClass #30137
17410542
17410542: 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
- 17410542Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30137
- InChIKey
- IEOXMJIBDDSLAK-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)c3nc2c(cc(cn2c3Cl)C(F)(F)F)Cl
- Standard InChI
- InChI=1S/C14H6Cl2F4N2/c15-10-5-8(14(18,19)20)6-22-12(16)11(21-13(10)22)7-1-3-9(17)4-2-7/h1-6H
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3ccccc3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 17.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.111 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.292
- 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 · 17410542