Molecule card · MolClass #13532

1921188

1921188: 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: 13532
InChIKey: MMKSXLMHJHPRDX-VAWYXSNFSA-N
Canonical SMILES: O=C(Nc3ccc(C=Cc1ccc(cc1S(=O)(=O)O)NC(=O)c2ccccc2)c(c3)S(O)(=O)=O)c4ccccc4
Standard InChI: InChI=1S/C28H22N2O8S2/c31-27(21-7-3-1-4-8-21)29-23-15-13-19(25(17-23)39(33,34)35)11-12-20-14-16-24(18-26(20)40(36,37)38)30-28(32)22-9-5-2-6-10-22/h1-18H,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)/b12-11+
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.

1921191#13533
1921231#13541

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 578.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.092; 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 · 1921188