Molecule card · MolClass #28465
49644646
49644646: 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
- 49644646Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28465
- InChIKey
- TWVXFJBZPYPNAJ-RQZCQDPDSA-N
- Canonical SMILES
- Cc1cc(ccc1(O))C(C)=NNc2nccnc2Cl
- Standard InChI
- InChI=1S/C13H13ClN4O/c1-8-7-10(3-4-11(8)19)9(2)17-18-13-12(14)15-5-6-16-13/h3-7,19H,1-2H3,(H,16,18)/b17-9+
- Stored Murcko scaffold
- n1ccnc(c1)NN=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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.722 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.277
- 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 · 49644646