Molecule card · MolClass #80928

DP 00972

DP 00972: 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: DP 00972Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80928
InChIKey: HDSLHZWRUNNLHN-NTCAYCPXSA-N
Canonical SMILES: C3CC(=Cc1ccc(cc1)Cl)C4=NNC(c2ccc(cc2)Cl)C4(C3)
Standard InChI: InChI=1S/C20H18Cl2N2/c21-16-8-4-13(5-9-16)12-15-2-1-3-18-19(23-24-20(15)18)14-6-10-17(22)11-7-14/h4-12,18-19,23H,1-3H2/b15-12+
Stored Murcko scaffold: N=1NC(c2ccccc2)C3C1C(=Cc4ccccc4)CCC3

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.

Clc1ccc(C=C2CCCC3C2=NNC3c2ccc(Cl)cc2)cc1#151789

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.277 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.332; 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 · DP 00972