Molecule card · MolClass #33554
49642934
49642934: 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
- 49642934Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33554
- InChIKey
- PTWAAUTXORKJSU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))n2nc3ccc(N)cc3(n2)
- Standard InChI
- InChI=1S/C14H14N4/c1-9-3-5-12(7-10(9)2)18-16-13-6-4-11(15)8-14(13)17-18/h3-8H,15H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2nn1-c3ccccc3
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.
- 25973-55-1#2710
- 215245-16-2#4880
- 194590-84-6#5012
- 1920953#13514
- 1925649#17340
- 1280147#17730
- 24834940#30439
- 49645112#31447
- 4262953#31471
- 24804230#49434
- 24803606#49439
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.253
- 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 · 49642934