Molecule card · MolClass #12390

3214990

3214990: 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: 12390
InChIKey: JSPLGYAXWLRQSL-NTUHNPAUSA-N
Canonical SMILES: ONC(=O)CCCCC(=O)NN=Cc1ccc(Br)s1
Standard InChI: InChI=1S/C11H14BrN3O3S/c12-9-6-5-8(19-9)7-13-14-10(16)3-1-2-4-11(17)15-18/h5-7,18H,1-4H2,(H,14,16)(H,15,17)/b13-7+
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
3214992#11768
3214952#12388
3214380#12389
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.084; 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 · 3214990