Molecule card · MolClass #34232
49819488
49819488: 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
- 49819488Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34232
- InChIKey
- AXNKJJRJLSRDLT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(=O)c1ccccc1)Nc2ccc(cn2)Cl
- Standard InChI
- InChI=1S/C13H10ClN3O2/c14-10-6-7-11(15-8-10)16-13(19)17-12(18)9-4-2-1-3-5-9/h1-8H,(H2,15,16,17,18,19)
- Stored Murcko scaffold
- n1ccccc1N[CH]N[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.
- O=C(NC(=S)Nc1ccccn1)c1ccccc1#154817
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.691 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.61
- 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 · 49819488