Molecule card · MolClass #33813
47204594
47204594: 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
- 47204594Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33813
- InChIKey
- ABJVUMCRCQLBAF-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)NC2=CC(C)=CN(Cc1c(F)cccc1Cl)C2(=O)
- Standard InChI
- InChI=1S/C17H18ClFN2O2/c1-3-5-16(22)20-15-8-11(2)9-21(17(15)23)10-12-13(18)6-4-7-14(12)19/h4,6-9H,3,5,10H2,1-2H3,(H,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C=CC=C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.789 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.533
- 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 · 47204594