Molecule card · MolClass #80666

S 04720

S 04720: 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: S 04720Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80666
InChIKey: LMSMSKDRWVCKIZ-LPYMAVHISA-N
Canonical SMILES: Oc3ccc(cc3(C=NNC(=O)c2ccccc2(Oc1ccccc1)))Br
Standard InChI: InChI=1S/C20H15BrN2O3/c21-15-10-11-18(24)14(12-15)13-22-23-20(25)17-8-4-5-9-19(17)26-16-6-2-1-3-7-16/h1-13,24H,(H,23,25)/b22-13+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccccc2Oc3ccccc3

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.

S 04718#80665
O=C(NN=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1Oc1ccccc1#150857
O=C(NN=Cc1cc(Br)ccc1O)c1ccccc1Oc1ccccc1#150858

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.249 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.867; 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 · S 04720