Molecule card · MolClass #32030
85146340
85146340: 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
- 85146340Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32030
- InChIKey
- RABUWGWSPOYGNO-QGZVFWFLSA-N
- Canonical SMILES
- C=1Cc2cccc3CN(CCC(C=1)c23)Cc4ccc(cc4)Br
- Standard InChI
- InChI=1S/C20H20BrN/c21-19-9-7-15(8-10-19)13-22-12-11-17-5-1-3-16-4-2-6-18(14-22)20(16)17/h1-2,4-10,17H,3,11-14H2/t17-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)CN2Cc3cccc4c3C(C=CC4)CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.333
- 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 · 85146340