Molecule card · MolClass #13027

1917552

1917552: 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: 13027
InChIKey: YWAOCPLEJJCYHC-UHFFFAOYSA-N
Canonical SMILES: OS(=O)(=O)c1ccc(cc1)N3N=C(CC3(c2ccccc2))c4ccccc4
Standard InChI: InChI=1S/C21H18N2O3S/c24-27(25,26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-14,21H,15H2,(H,24,25,26)
Stored Murcko scaffold: N1=C(c2ccccc2)CC(c3ccccc3)N1c4ccccc4

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.

1913597#12470
1913903#12518
1913966#12532
1916232#12872
1919112#13298
1919438#13336
87349211#34201
24796017#49512
17514481#50387
17412812#50987
17412815#50988
17412816#50989
COc1ccc(cc1)C1CC(N(N=1)c1ccccc1)c1ccc(OC)c(OC)c1C(O)=O#151523

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.742; 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 · 1917552