Molecule card · MolClass #24748

5977-0804

5977-0804: 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

Imported compound names: 5977-0804Compound aggregation · compound_name
MolClass ID: 24748
InChIKey: GSCYIBYSECKRIS-UHFFFAOYSA-N
Canonical SMILES: O=C1OC(=Nc2c1c(cs2)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C18H11NO2S/c20-18-15-14(12-7-3-1-4-8-12)11-22-17(15)19-16(21-18)13-9-5-2-6-10-13/h1-11H
Stored Murcko scaffold: N1=C(O[CH]c2c1scc2-c3ccccc3)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.

COc1ccc(cc1)c1csc2N=C(OC(=O)c21)c1ccccc1F#151076

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 66.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.699; 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.

Compound aggregation
Dataset #16 · 5977-0804