Molecule card · MolClass #81397

SPB 04383

SPB 04383: 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: SPB 04383Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81397
InChIKey: GNINLXJQPMRHKP-OPEKNORGSA-N
Canonical SMILES: N#Cc2ccc(C=Nc1ccc(cc1Cl)Cl)nc2SCc3ccc(cc3)Cl
Standard InChI: InChI=1S/C20H12Cl3N3S/c21-15-4-1-13(2-5-15)12-27-20-14(10-24)3-7-17(26-20)11-25-19-8-6-16(22)9-18(19)23/h1-9,11H,12H2/b25-11+
Stored Murcko scaffold: N(=Cc1nc(SCc2ccccc2)ccc1)c3ccccc3

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.

N#Cc1ccc(C=Nc2ccc(Cl)cc2Cl)nc1SCc1ccc(Cl)cc1#151895

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.755 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.078; 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 · SPB 04383