Molecule card · MolClass #33482
22414992
22414992: 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
- 22414992Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33482
- InChIKey
- VMQIPBQIBXQQCZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c2cc(ccc2(NN=C1CCCCC1))Br
- Standard InChI
- InChI=1S/C13H15BrN2O2/c14-9-6-7-12(11(8-9)13(17)18)16-15-10-4-2-1-3-5-10/h6-8,16H,1-5H2,(H,17,18)
- Stored Murcko scaffold
- N(Nc1ccccc1)=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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.385
- 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 · 22414992