Molecule card · MolClass #7358

155164-68-4

155164-68-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 7358
InChIKey: YMDJBSMXCVZKDP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)N2N=CC(=C(C2(=O))Cl)Cl
Standard InChI: InChI=1S/C12H8Cl2N2O3/c1-19-8-4-2-7(3-5-8)11(17)16-12(18)10(14)9(13)6-15-16/h2-6H,1H3
Stored Murcko scaffold: N1=CC=C[CH]N1[CH]c2ccccc2

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.

155164-67-3#3936
155164-66-2#5954

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 58.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.11 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.854; 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.

Toxicity Benchmark
Dataset #5 · 155164-68-4