Molecule card · MolClass #31950
24819474
24819474: 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
- 24819474Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31950
- InChIKey
- OGXOOSZCWUJVNQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cnc(o1)c2c(C)onc2c3c(F)cccc3Cl
- Standard InChI
- InChI=1S/C15H12ClFN2O3/c1-3-20-11-7-18-15(21-11)12-8(2)22-19-14(12)13-9(16)5-4-6-10(13)17/h4-7H,3H2,1-2H3
- Stored Murcko scaffold
- n1occ(-c2ncco2)c1-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.
No other molecules currently have this stored 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.719 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.152
- 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 · 24819474