Molecule card · MolClass #11768

3214992

3214992: 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: 11768
InChIKey: XTHRGQBMTHHYDZ-MHWRWJLKSA-N
Canonical SMILES: COC(=O)CCCCCCC(=O)NN=Cc1ccc(Br)s1
Standard InChI: InChI=1S/C14H19BrN2O3S/c1-20-14(19)7-5-3-2-4-6-13(18)17-16-10-11-8-9-12(15)21-11/h8-10H,2-7H2,1H3,(H,17,18)/b16-10+
Stored Murcko scaffold: s1cccc1

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.

Articaine hydrochloride#1316
616-44-4#3461
110-02-1#3669
554-14-3#7374
36050-09-6#7818
3311-98-6#9006
1952200#11512
3214952#12388
3214380#12389
3214990#12390
3214612#12392
3214492#12393
1918388#13151
1918550#13191
1919852#15459
1983530#15770
3020563#15939
1947532#17075
1941396#17434
1928388#17724

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.282 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.023; 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.

BetaCell Transdifferentiation
Dataset #11 · 3214992