Molecule card · MolClass #33073
14728121
14728121: 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
- 14728121Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33073
- InChIKey
- PYDFQFDLHDAVEE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(Cc1ccc(o1)C(=O)n2cccn2)c(C)c3Br
- Standard InChI
- InChI=1S/C14H13BrN4O2/c1-9-13(15)10(2)19(17-9)8-11-4-5-12(21-11)14(20)18-7-3-6-16-18/h3-7H,8H2,1-2H3
- Stored Murcko scaffold
- n1cccn1[CH]c2oc(cc2)Cn3nccc3
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.
- 4259812#39921
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.241
- 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 · 14728121