Molecule card · MolClass #29874

24782781

24782781: 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: 24782781Antifungal Pump Inhibitors · compound_name
MolClass ID: 29874
InChIKey: UCKZCSWWTVQVFN-UHFFFAOYSA-N
Canonical SMILES: N=C(N)Nc1nc(O)c2cc(ccc2(n1))Br
Standard InChI: InChI=1S/C9H8BrN5O/c10-4-1-2-6-5(3-4)7(16)14-9(13-6)15-8(11)12/h1-3H,(H5,11,12,13,14,15,16)
Stored Murcko scaffold: n1cnc2ccccc2c1

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.

tiacrilast#1239
491-36-1#5552
2121738#11648
3652425#12336
3652455#12341
1913396#12451
1913398#14855
1776236#14872
1012560#14933
1617513#15158
1928355#15520
1372546#15589
1923411#15698
3022969#16441
1914970#16556
1976918#16992
2063800#17370
1487990#18169
17386614#26175
22405127#29736

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.097 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.293; 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 · 24782781