Molecule card · MolClass #32113
14725345
14725345: 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
- 14725345Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32113
- InChIKey
- PQWAJFSEMTXTJV-UHFFFAOYSA-N
- Canonical SMILES
- CCOCC2=CN(CC(=O)c1ccc(cc1)Cl)C(C)=NC2(=N)
- Standard InChI
- InChI=1S/C16H18ClN3O2/c1-3-22-10-13-8-20(11(2)19-16(13)18)9-15(21)12-4-6-14(17)7-5-12/h4-8,18H,3,9-10H2,1-2H3
- Stored Murcko scaffold
- N=1[CH]C=CN(C1)C[CH]c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.997
- 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 · 14725345