Molecule card · MolClass #15589

1372546

1372546: 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

MolClass ID: 15589
InChIKey: XGTDEUHICAOTRE-UHFFFAOYSA-N
Canonical SMILES: CCCCN(CC)c2ncnc1ccc(cc12)Br
Standard InChI: InChI=1S/C14H18BrN3/c1-3-5-8-18(4-2)14-12-9-11(15)6-7-13(12)16-10-17-14/h6-7,9-10H,3-5,8H2,1-2H3
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
1923411#15698
3022969#16441
1914970#16556
1976918#16992
2063800#17370
1487990#18169
17386614#26175
22405127#29736
24782781#29874

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.753; 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.

Auto-fluorescence Prediction
Dataset #13 · 1372546