Molecule card · MolClass #33824
853440
853440: 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
- 853440Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33824
- InChIKey
- CZRAAWLDMZYKFO-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)n2cc(nn2)C(=O)NCc3ccncc3
- Standard InChI
- InChI=1S/C17H17N5O/c1-13(15-5-3-2-4-6-15)22-12-16(20-21-22)17(23)19-11-14-7-9-18-10-8-14/h2-10,12-13H,11H2,1H3,(H,19,23)
- Stored Murcko scaffold
- n1ccc(cc1)CN[CH]c2nnn(c2)Cc3ccccc3
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.
- 845204#38455
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.072
- 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 · 853440