Molecule card · MolClass #34274
49729242
49729242: 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
- 49729242Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34274
- InChIKey
- MZQYEXKXFXQJMD-UHFFFAOYSA-N
- Canonical SMILES
- Oc3ccc(CCNc2ncnc1ccc(cc12)Cl)cc3
- Standard InChI
- InChI=1S/C16H14ClN3O/c17-12-3-6-15-14(9-12)16(20-10-19-15)18-8-7-11-1-4-13(21)5-2-11/h1-6,9-10,21H,7-8H2,(H,18,19,20)
- Stored Murcko scaffold
- n1cnc(NCCc2ccccc2)c3ccccc13
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.
- 1478899#17528
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.755 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.542
- 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 · 49729242