Molecule card · MolClass #33039

49649434

49649434: 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: 49649434Antifungal Pump Inhibitors · compound_name
MolClass ID: 33039
InChIKey: WXYNPRXVWUKTPD-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1c(C)n(c2ccc(O)cc12)c3ccccc3Br
Standard InChI: InChI=1S/C17H14BrNO2/c1-10-17(11(2)20)13-9-12(21)7-8-15(13)19(10)16-6-4-3-5-14(16)18/h3-9,21H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3ccccc32

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.

1411470#12498
1913824#12513
1915267#12720
26670883#28268
24805898#28535
17385981#32634
14741937#41604
14727753#41807
24819644#47739
[O-][N+](=O)c1c(C=CN(C)C)n(c2ccc(OC)cc2)c2c(CN(C)C)c(O)ccc21#151241
CCOC(=O)c1c(C)n(c2ccccc2)c2ccc(O)cc21#154342

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.203 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.468; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49649434