Molecule card · MolClass #28151
17411014
17411014: 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
- 17411014Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28151
- InChIKey
- XJERTSLIRRFBNK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)CN1N=CC(=C(C1(=O))Br)N2CCCC2
- Standard InChI
- InChI=1S/C14H20BrN3O2/c1-14(2,3)11(19)9-18-13(20)12(15)10(8-16-18)17-6-4-5-7-17/h8H,4-7,9H2,1-3H3
- Stored Murcko scaffold
- n1ncc(cc1)N2CCCC2
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.
- 24786716#26790
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 52.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.505
- 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 · 17411014