Molecule card · MolClass #26598
26727526
26727526: 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
- 26727526Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26598
- InChIKey
- QRKCFJISQXWTGJ-IDUWFGFVSA-N
- Canonical SMILES
- CNC(=O)n2cc(c(C=NOCc1ccc(cc1)OC)n2)Br
- Standard InChI
- InChI=1S/C14H15BrN4O3/c1-16-14(20)19-8-12(15)13(18-19)7-17-22-9-10-3-5-11(21-2)6-4-10/h3-8H,9H2,1-2H3,(H,16,20)/b17-7-
- Stored Murcko scaffold
- [N]1N=C(C=NOCc2ccccc2)C=C1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.829
- 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 · 26727526