Molecule card · MolClass #29143
14738933
14738933: 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
- 14738933Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29143
- InChIKey
- FXYBDJRODYEHMM-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)c3c(nc(n1ccnc1)n3(Cc2ccc(cc2)[N+](=O)[O-]))N(C)C4(=O)
- Standard InChI
- InChI=1S/C17H15N7O4/c1-20-14-13(15(25)21(2)17(20)26)23(16(19-14)22-8-7-18-10-22)9-11-3-5-12(6-4-11)24(27)28/h3-8,10H,9H2,1-2H3
- Stored Murcko scaffold
- n1cnc2nc(-n3cncc3)n(c2c1)Cc4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 119.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.751
- 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 · 14738933