Molecule card · MolClass #25962
861979
861979: 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
- 861979Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25962
- InChIKey
- BGQRLZNCFLCUPZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NCCCC3c1c(cc(c(O)c1Br)Br)OC23N4CCOCC4
- Standard InChI
- InChI=1S/C16H18Br2N2O4/c17-10-8-11-12(13(18)14(10)21)9-2-1-3-19-15(22)16(9,24-11)20-4-6-23-7-5-20/h8-9,21H,1-7H2,(H,19,22)
- Stored Murcko scaffold
- O1CCN(CC1)C23Oc4ccccc4C3CCCN[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.133 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.901
- 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 · 861979