Molecule card · MolClass #24870

K801-0927

K801-0927: 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: K801-0927Compound aggregation · compound_name
MolClass ID: 24870
InChIKey: STUOLSCKDSKMKN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCc4c(C1)sc(NCc2cccs2)c4(C(=O)Nc3ccccc3(OCC))
Standard InChI: InChI=1S/C24H27N3O4S2/c1-3-30-19-10-6-5-9-18(19)26-22(28)21-17-11-12-27(24(29)31-4-2)15-20(17)33-23(21)25-14-16-8-7-13-32-16/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,26,28)
Stored Murcko scaffold: [N]1Cc2sc(NCc3sccc3)c([CH]Nc4ccccc4)c2CC1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.281; 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 · K801-0927