Molecule card · MolClass #13023

1917539

1917539: 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: 13023
InChIKey: UGFSLKRMHPGLFU-UHFFFAOYSA-N
Canonical SMILES: c1ccc2oc(nc2(c1))c5ccc(c3nc4ccccc4(o3))s5
Standard InChI: InChI=1S/C18H10N2O2S/c1-3-7-13-11(5-1)19-17(21-13)15-9-10-16(23-15)18-20-12-6-2-4-8-14(12)22-18/h1-10H
Stored Murcko scaffold: n1c(oc2ccccc12)-c3sc(cc3)-c4nc5ccccc5o4

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.

1074133#13066

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.613; 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 · 1917539