Molecule card · MolClass #81090

KM 08645

KM 08645: 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 08645Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81090
InChIKey: ULBHXMFISJZQGM-PCLIKHOPSA-N
Canonical SMILES: O=C(CSCCCN1CCN(CC1)c2cccc(c2)Cl)NN=Cc3ccc(cc3)Cl
Standard InChI: InChI=1S/C22H26Cl2N4OS/c23-19-7-5-18(6-8-19)16-25-26-22(29)17-30-14-2-9-27-10-12-28(13-11-27)21-4-1-3-20(24)15-21/h1,3-8,15-16H,2,9-14,17H2,(H,26,29)/b25-16+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]CSCCCN2CCN(c3ccccc3)CC2

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.

O=C(CSCCCN1CCN(c2cccc(Cl)c2)CC1)NN=Cc1ccc(Cl)cc1#151811

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.106; 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 08645