Molecule card · MolClass #55881

RJF 00163

RJF 00163: 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: RJF 00163Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 55881
InChIKey: IBHNYCJKBAAMNL-HKWRFOASSA-N
Canonical SMILES: O=C2CSC(=Nc1ccc(F)c(c1)Cl)N2c3ccc(F)c(c3)Cl
Standard InChI: InChI=1S/C15H8Cl2F2N2OS/c16-10-5-8(1-3-12(10)18)20-15-21(14(22)7-23-15)9-2-4-13(19)11(17)6-9/h1-6H,7H2/b20-15-
Stored Murcko scaffold: N(c1ccccc1)=C2SC[CH]N2c3ccccc3

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.

1913389#11375
O=C1CSC(=Nc2ccc(F)c(Cl)c2)N1c1ccc(F)c(Cl)c1#151839

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.206 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.225; 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 · RJF 00163