Molecule card · MolClass #34517
26725675
26725675: 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
- 26725675Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34517
- InChIKey
- IKHISGUWORJMOR-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2c(cc(c1nonc12)Cl)Nc3ccccn3
- Standard InChI
- InChI=1S/C11H6ClN5O3/c12-6-5-7(14-8-3-1-2-4-13-8)11(17(18)19)10-9(6)15-20-16-10/h1-5H,(H,13,14)
- Stored Murcko scaffold
- n1onc2cc(ccc12)Nc3ncccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.65 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.732
- 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 · 26725675