Molecule card · MolClass #24876

K844-0920

K844-0920: 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: K844-0920Compound aggregation · compound_name
MolClass ID: 24876
InChIKey: WVCZPWVOCYTUHE-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN3C(=O)C(C(=O)Nc1nccs1)=C(O)C=2CCCCC=23
Standard InChI: InChI=1S/C17H21N3O3S/c1-10(2)9-20-12-6-4-3-5-11(12)14(21)13(16(20)23)15(22)19-17-18-7-8-24-17/h7-8,10,21H,3-6,9H2,1-2H3,(H,18,19,22)
Stored Murcko scaffold: n1ccsc1N[CH]c2cnc3c(c2)CCCC3

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.

26666272#30345
859526#52384
852220#52445

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.71; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound aggregation
Dataset #16 · K844-0920