Molecule card · MolClass #12388

3214952

3214952: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12388
InChIKey: JHLSVZJRMPMQPT-MDWZMJQESA-N
Canonical SMILES: Cc1ccsc1(C=NNC(=O)CCCCC(=O)NO)
Standard InChI: InChI=1S/C12H17N3O3S/c1-9-6-7-19-10(9)8-13-14-11(16)4-2-3-5-12(17)15-18/h6-8,18H,2-5H2,1H3,(H,14,16)(H,15,17)/b13-8+
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
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: 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: 283.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.015; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3214952