Molecule card · MolClass #12786

1462727

1462727: 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: 12786
InChIKey: KNAYOBVVUXPXHX-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cccc2nsnc12)c4cc(ccc4(NS(=O)(=O)c3ccc(cc3)Cl))Br
Standard InChI: InChI=1S/C19H12BrClN4O3S2/c20-11-4-9-15(25-30(27,28)13-7-5-12(21)6-8-13)14(10-11)19(26)22-16-2-1-3-17-18(16)24-29-23-17/h1-10,25H,(H,22,26)
Stored Murcko scaffold: n1snc2c1cccc2N[CH]c3ccccc3NSc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.975; 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 · 1462727