Molecule card · MolClass #34379
49669540
49669540: 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
- 49669540Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34379
- InChIKey
- XCNNYFCGHTYRNS-UHFFFAOYSA-N
- Canonical SMILES
- Fc3ccccc3(CN1CCN(CC1)c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C17H18ClFN2/c18-15-5-7-16(8-6-15)21-11-9-20(10-12-21)13-14-3-1-2-4-17(14)19/h1-8H,9-13H2
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN(Cc3ccccc3)CC2
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.
- 1682136#13610
- 14740054#51499
- COc1ccccc1N1CCN(CC1)Cc1ccc(F)cc1#154535
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 6.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.79 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.487
- 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 · 49669540