Molecule card · MolClass #26819
49666698
49666698: 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
- 49666698Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26819
- InChIKey
- ICKBKARYVKMFFT-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OCN1N=CC(=C(C1(=O))Br)N2CCOCC2
- Standard InChI
- InChI=1S/C11H14BrN3O4/c1-8(16)19-7-15-11(17)10(12)9(6-13-15)14-2-4-18-5-3-14/h6H,2-5,7H2,1H3
- Stored Murcko scaffold
- n1ncc(cc1)N2CCOCC2
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
- 7
- 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
- 71.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.151 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.373
- 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 · 49666698