Molecule card · MolClass #29027
14743002
14743002: 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
- 14743002Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29027
- InChIKey
- ZWJXSYPSJSWJIC-UHFFFAOYSA-N
- Canonical SMILES
- OCCCNC(=O)c2nnc(Cc1c(F)cccc1Cl)o2
- Standard InChI
- InChI=1S/C13H13ClFN3O3/c14-9-3-1-4-10(15)8(9)7-11-17-18-13(21-11)12(20)16-5-2-6-19/h1,3-4,19H,2,5-7H2,(H,16,20)
- Stored Murcko scaffold
- n1nc(oc1)Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.712 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.554
- 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 · 14743002