Molecule card · MolClass #80515

KM 04069

KM 04069: 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: KM 04069Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80515
InChIKey: CNHZMWUMBPQCFX-YZSQISJMSA-N
Canonical SMILES: CON=C1CC(C)(C)Cc4c1c(SC)sc4(c2ccn(n2)C(=O)Nc3cccc(c3)Cl)
Standard InChI: InChI=1S/C22H23ClN4O2S2/c1-22(2)11-15-18(17(12-22)26-29-3)20(30-4)31-19(15)16-8-9-27(25-16)21(28)24-14-7-5-6-13(23)10-14/h5-10H,11-12H2,1-4H3,(H,24,28)/b26-17+
Stored Murcko scaffold: n1c(ccn1[CH]Nc2ccccc2)-c3scc4[CH]CCCc43

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.

CON=C1CC(C)(C)Cc2c(-c3ccn(C(=O)Nc4cccc(Cl)c4)n3)sc(SC)c21#150823

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.03 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.739; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 04069