Molecule card · MolClass #67016

CD 02717

CD 02717: 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 02717Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 67016
InChIKey: BDTLTMZQHICIIY-FHIYPCAJSA-N
Canonical SMILES: N#CC(N=Cc1cc(cc(c1(O))Cl)Cl)=C(C#N)N=Cc2cc(cc(c2(O))Cl)Cl
Standard InChI: InChI=1S/C18H8Cl4N4O2/c19-11-1-9(17(27)13(21)3-11)7-25-15(5-23)16(6-24)26-8-10-2-12(20)4-14(22)18(10)28/h1-4,7-8,27-28H/b16-15-,25-7+,26-8+
Stored Murcko scaffold: N(C=CN=Cc1ccccc1)=Cc2ccccc2

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.

N#CC(N=Cc1cc(Cl)cc(Cl)c1O)=C(C#N)N=Cc1cc(Cl)cc(Cl)c1O#150783

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.094 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.834; 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 02717