Molecule card · MolClass #29326
49672564
49672564: 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
- 49672564Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29326
- InChIKey
- HCHVBXJEWGACEA-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)c1ccccc1n3c(CCl)nnc23
- Standard InChI
- InChI=1S/C11H9ClN4O/c1-15-10(17)7-4-2-3-5-8(7)16-9(6-12)13-14-11(15)16/h2-5H,6H2,1H3
- Stored Murcko scaffold
- n1nc2ncc3ccccc3n2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.669 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.741
- 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 · 49672564