Molecule card · MolClass #13457

1920178

1920178: 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: 13457
InChIKey: UUPVVJJXRLOORX-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)Cc2cc(C(=O)O)sc2(c1ccc(cc1)OC)
Standard InChI: InChI=1S/C16H16O5S/c1-3-21-14(17)9-11-8-13(16(18)19)22-15(11)10-4-6-12(20-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,18,19)
Stored Murcko scaffold: s1cccc1-c2ccccc2

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.

methyl 5-(4-chlorophenyl)thiophene-2-carboxylate#2090
1921733#13576
14720540#33630
4244325#39156
24836750#43348
24829370#47900
14745915#48519
T1452#79189
GK 03027#80961
AZM37#92101
AZM100#92130
AZM135#92156
AZM139#92160
AZM140#92161
AZM159#92177
AZM385#92387
CC(C)(C)c1ccc(cc1)c1sc(C(N)=O)c(N)c1#154502
COc1ccc(cc1)c1sc(cc1)C=C(C#N)C#N#154873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.243; 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.

Xenopus Actin Polymerization
Dataset #12 · 1920178