Molecule card · MolClass #13151

1918388

1918388: 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: 13151
InChIKey: YSCRSBMKDBTLQX-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)c1ccc(CCCCC(=O)OC)s1
Standard InChI: InChI=1S/C13H18O3S/c1-3-11(14)12-9-8-10(17-12)6-4-5-7-13(15)16-2/h8-9H,3-7H2,1-2H3
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
3214990#12390
3214612#12392
3214492#12393
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.949; 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.

Xenopus Actin Polymerization
Dataset #12 · 1918388