Molecule card · MolClass #4793

128350-00-5

128350-00-5: 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: 4793
InChIKey: DUWOIFQHJVNIOF-UHFFFAOYSA-N
Canonical SMILES: CC(C=C(C#N)c1ccc(c(c1)Cl)Cl)C(c2ccccc2)C(C#N)c3ccc(c(c3)Cl)Cl
Standard InChI: InChI=1S/C26H18Cl4N2/c1-16(11-20(14-31)18-7-9-22(27)24(29)12-18)26(17-5-3-2-4-6-17)21(15-32)19-8-10-23(28)25(30)13-19/h2-13,16,21,26H,1H3
Stored Murcko scaffold: c1ccc(cc1)C=CCC(c2ccccc2)Cc3ccccc3

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.

128349-98-4#5016
128350-04-9#6649

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.403; 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 · 128350-00-5