Molecule card · MolClass #12990

1318008

1318008: 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: 12990
InChIKey: OQDBSIBPUZHILL-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccc(cc1)Cl)c3nc(oc3(NCc2ccccc2))c4ccccc4Cl
Standard InChI: InChI=1S/C22H16Cl2N2O3S/c23-16-10-12-17(13-11-16)30(27,28)22-21(25-14-15-6-2-1-3-7-15)29-20(26-22)18-8-4-5-9-19(18)24/h1-13,25H,14H2
Stored Murcko scaffold: n1c(oc(NCc2ccccc2)c1Sc3ccccc3)-c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.208; 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 · 1318008