Molecule card · MolClass #12682

1914892

1914892: 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: 12682
InChIKey: OJGRTENDRSDOTJ-DPCVLPDWSA-N
Canonical SMILES: Oc4ccc(cc4(C=Nc1ccc(cc1)S(=O)(=O)c2ccc(cc2)N=Cc3cc(ccc3(O))[N+](=O)[O-]))[N+](=O)[O-]
Standard InChI: InChI=1S/C26H18N4O8S/c31-25-11-5-21(29(33)34)13-17(25)15-27-19-1-7-23(8-2-19)39(37,38)24-9-3-20(4-10-24)28-16-18-14-22(30(35)36)6-12-26(18)32/h1-16,31-32H/b27-15+,28-16+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc(Sc3ccc(N=Cc4ccccc4)cc3)cc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 193.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.79; 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 · 1914892