Molecule card · MolClass #26847
24785628
24785628: 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
- 24785628Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26847
- InChIKey
- CDWIRMXWQBGHDX-RVDMUPIBSA-N
- Canonical SMILES
- Fc1ccc(cc1)CON=C2CCCc3nonc23
- Standard InChI
- InChI=1S/C13H12FN3O2/c14-10-6-4-9(5-7-10)8-18-15-11-2-1-3-12-13(11)17-19-16-12/h4-7H,1-3,8H2/b15-11+
- Stored Murcko scaffold
- n1onc2c1C(=NOCc3ccccc3)CCC2
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.
- 17510846#39975
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 60.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.434
- 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 · 24785628