Molecule card · MolClass #33132
16952751
16952751: 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
- 16952751Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33132
- InChIKey
- JGIDPTFJAIIVHI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c2ccc(c(n2)C(=O)OCC(N)=O)Cl
- Standard InChI
- InChI=1S/C13H13ClN4O3/c1-7-5-8(2)18(17-7)11-4-3-9(14)12(16-11)13(20)21-6-10(15)19/h3-5H,6H2,1-2H3,(H2,15,19)
- Stored Murcko scaffold
- n1ccccc1-n2nccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.721 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.357
- 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 · 16952751