Molecule card · MolClass #66862

CD 04220

CD 04220: 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: CD 04220Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 66862
InChIKey: POYFRHHWQJLYND-UDWIEESQSA-N
Canonical SMILES: O=[N+]([O-])c3cc(cc(c3(ON=C2CSCc1ccccc12))[N+](=O)[O-])C(F)(F)F
Standard InChI: InChI=1S/C16H10F3N3O5S/c17-16(18,19)10-5-13(21(23)24)15(14(6-10)22(25)26)27-20-12-8-28-7-9-3-1-2-4-11(9)12/h1-6H,7-8H2/b20-12+
Stored Murcko scaffold: N(Oc1ccccc1)=C2c3ccccc3CSC2

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.

O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1ON=C1CSCc2ccccc21#151781

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 133.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.943; 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 · CD 04220