Molecule card · MolClass #80638

RJC 04020

RJC 04020: 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: RJC 04020Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80638
InChIKey: GGBRXCNVQHIVCL-ZVBGSRNCSA-N
Canonical SMILES: CCOC(=O)c3c1CCCCc1sc3(N=Cc2cc(c(cc2(O))Br)Br)
Standard InChI: InChI=1S/C18H17Br2NO3S/c1-2-24-18(23)16-11-5-3-4-6-15(11)25-17(16)21-9-10-7-12(19)13(20)8-14(10)22/h7-9,22H,2-6H2,1H3/b21-9+
Stored Murcko scaffold: N(=Cc1ccccc1)c2sc3c(c2)CCCC3

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.

24779566#33683
CCOC(=O)c1c(N=Cc2cc(Br)c(Br)cc2O)sc2c1CCCC2#150851

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.206 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.88; 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 · RJC 04020