Molecule card · MolClass #34210
51088556
51088556: 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
- 51088556Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34210
- InChIKey
- ADCWLBBZUYYUKS-JYRVWZFOSA-N
- Canonical SMILES
- COc4ccc(cc4(C=C2C(=O)n1nc(nc1S2)c3ccco3))Br
- Standard InChI
- InChI=1S/C16H10BrN3O3S/c1-22-11-5-4-10(17)7-9(11)8-13-15(21)20-16(24-13)18-14(19-20)12-3-2-6-23-12/h2-8H,1H3/b13-8-
- Stored Murcko scaffold
- n1c(nn2[CH]C(Sc12)=Cc3ccccc3)-c4occc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.306
- 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 · 51088556