Molecule card · MolClass #24872

K832-3227

K832-3227: 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: K832-3227Compound aggregation · compound_name
MolClass ID: 24872
InChIKey: FTFJMVBDKXTHEH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3C=4C(=O)CC(C)(C)CC=4(Nc2nc(nn23)SC)
Standard InChI: InChI=1S/C19H22N4O2S/c1-19(2)9-13-15(14(24)10-19)16(11-5-7-12(25-3)8-6-11)23-17(20-13)21-18(22-23)26-4/h5-8,16H,9-10H2,1-4H3,(H,20,21,22)
Stored Murcko scaffold: n1cnn2c1NC3=C([CH]CCC3)C2c4ccccc4

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)C1n2ncnc2NC2CCCC(=O)C1=2#151737

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.913; 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 · K832-3227