Molecule card · MolClass #33461
14722505
14722505: 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
- 14722505Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33461
- InChIKey
- LNEIJHADQFDCAH-UHFFFAOYSA-N
- Canonical SMILES
- CCCCc1ccc(nc1)c2ccc(cc2(O))Br
- Standard InChI
- InChI=1S/C15H16BrNO/c1-2-3-4-11-5-8-14(17-10-11)13-7-6-12(16)9-15(13)18/h5-10,18H,2-4H2,1H3
- Stored Murcko scaffold
- n1ccccc1-c2ccccc2
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.
View all molecules with this 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.019
- 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 · 14722505