Molecule card · MolClass #12688

1915188

1915188: 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: 12688
InChIKey: WATLXAJONUUEKG-UHFFFAOYSA-N
Canonical SMILES: CCN3C(=O)c1cccc2c(ccc3(c12))NS(=O)(=O)c4ccc(cc4)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H15N3O5S/c1-2-21-17-11-10-16(14-4-3-5-15(18(14)17)19(21)23)20-28(26,27)13-8-6-12(7-9-13)22(24)25/h3-11,20H,2H2,1H3
Stored Murcko scaffold: [N]1[CH]c2cccc3c(ccc1c23)NSc4ccccc4

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.

1194238#12700
1453125#12711

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 118 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.387; 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 · 1915188