Molecule card · MolClass #25543
14742380
14742380: 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
- 14742380Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25543
- InChIKey
- BAEPYSKKQHUPDL-UHFFFAOYSA-N
- Canonical SMILES
- [O-][n+]2onc1c3ccnnc3(ccc12)
- Standard InChI
- InChI=1S/C8H4N4O2/c13-12-7-2-1-6-5(3-4-9-10-6)8(7)11-14-12/h1-4H
- Stored Murcko scaffold
- n1nc2ccc3[nH+]onc3c2cc1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 188.143 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.047
- 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 · 14742380