Molecule card · MolClass #24850

K232-1775

K232-1775: 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: K232-1775Compound aggregation · compound_name
MolClass ID: 24850
InChIKey: IZWTXIUYSSRCMK-UHFFFAOYSA-N
Canonical SMILES: O=C(CCC(=O)Nc1nc(cs1)C2=Cc3ccccc3(OC2(=O)))NC4CCCCCC4
Standard InChI: InChI=1S/C23H25N3O4S/c27-20(24-16-8-3-1-2-4-9-16)11-12-21(28)26-23-25-18(14-31-23)17-13-15-7-5-6-10-19(15)30-22(17)29/h5-7,10,13-14,16H,1-4,8-9,11-12H2,(H,24,27)(H,25,26,28)
Stored Murcko scaffold: n1c(scc1C=2[CH]Oc3ccccc3C2)N[CH]CC[CH]NC4CCCCCC4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.339; 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 · K232-1775