Molecule card · MolClass #80699

SEW 02680

SEW 02680: 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: SEW 02680Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80699
InChIKey: MULUIACPKHHNDQ-JVWAILMASA-N
Canonical SMILES: CC(C)(C)c1cc2C(CC(C)(C)Oc2(c(O)c1(O)))=NNc3ccc(cc3)C(F)(F)F
Standard InChI: InChI=1S/C22H25F3N2O3/c1-20(2,3)15-10-14-16(11-21(4,5)30-19(14)18(29)17(15)28)27-26-13-8-6-12(7-9-13)22(23,24)25/h6-10,26,28-29H,11H2,1-5H3/b27-16+
Stored Murcko scaffold: N(Nc1ccccc1)=C2c3ccccc3OCC2

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.

CC1(C)CC(=NNc2ccc(C(F)(F)F)cc2)c2cc(C(C)(C)C)c(O)c(O)c2O1#150872

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.814; 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 · SEW 02680