Molecule card · MolClass #13541

1921231

1921231: 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: 13541
InChIKey: XWXRKVHVKPWJSC-ONEGZZNKSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)Nc4ccc(C=Cc2ccc(cc2S(=O)(=O)O)NC(=O)c3ccc(cc3)OC)c(c4)S(=O)(=O)O
Standard InChI: InChI=1S/C30H26N2O10S2/c1-41-25-13-7-21(8-14-25)29(33)31-23-11-5-19(27(17-23)43(35,36)37)3-4-20-6-12-24(18-28(20)44(38,39)40)32-30(34)22-9-15-26(42-2)16-10-22/h3-18H,1-2H3,(H,31,33)(H,32,34)(H,35,36,37)(H,38,39,40)/b4-3+
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccc(C=Cc3ccc(cc3)N[CH]c4ccccc4)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.

1921188#13532
1921191#13533

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 638.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.922; 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 · 1921231