Molecule card · MolClass #31426

22401837

22401837: 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: 22401837Antifungal Pump Inhibitors · compound_name
MolClass ID: 31426
InChIKey: AVBMFCOVWKTUBV-VCHYOVAHSA-N
Canonical SMILES: C=CCc2cccc(C=Nc1cc(ccc1(O))Br)c2(O)
Standard InChI: InChI=1S/C16H14BrNO2/c1-2-4-11-5-3-6-12(16(11)20)10-18-14-9-13(17)7-8-15(14)19/h2-3,5-10,19-20H,1,4H2/b18-10+
Stored Murcko scaffold: N(=Cc1ccccc1)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.

29743-15-5#3633
NOCAS_M182#4302
26227-73-6#6483
29743-15-5#7815
24140-30-5#8089
26227-73-6#8470
1913210#11264
1913227#11267
1913208#11268
1913228#11270
1913209#11291
1913206#11299
1913353#11357
1913214#11360
1913147#12442
1913760#12502
1913765#12506
1914814#12628
1917288#12972
1918933#13275

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.192 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.444; 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 · 22401837