Molecule card · MolClass #80925

DP 00518

DP 00518: 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 00518Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80925
InChIKey: PDKSVSTYDMOEBS-CSKARUKUSA-N
Canonical SMILES: N#CC(=Cc1c(cccc1Cl)Cl)C(=O)N2CCCC2
Standard InChI: InChI=1S/C14H12Cl2N2O/c15-12-4-3-5-13(16)11(12)8-10(9-17)14(19)18-6-1-2-7-18/h3-5,8H,1-2,6-7H2/b10-8+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]N2CCCC2

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.

85149164#29604
N#CC(=Cc1c(Cl)cccc1Cl)C(=O)N1CCCC1#151787

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.164 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.232; 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 00518