Molecule card · MolClass #32794

49677386

49677386: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 49677386Antifungal Pump Inhibitors · compound_name
MolClass ID: 32794
InChIKey: MNAVICYELNNYSX-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C=2C(=O)N(C)c4ccc(c3C(=O)c1ccccc1C=2c34)Br
Standard InChI: InChI=1S/C19H12BrNO3/c1-9(22)14-15-10-5-3-4-6-11(10)18(23)16-12(20)7-8-13(17(15)16)21(2)19(14)24/h3-8H,1-2H3
Stored Murcko scaffold: n1ccc2c3ccccc3cc4cccc1c42

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.

712714#10746
1982951#16048
848038#30477
49644536#32085
24784499#32842
7971429#38085
24788160#39275
14723512#51888
Cc1cc2c3ccccc3c(=O)c3ccc(N)c(n1)c32#151002
CNc1cc(c2nc(C)cc3c4ccccc4c(=O)c1c32)S(O)(=O)=O#151003

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.208 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.368; 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 · 49677386