Molecule card · MolClass #6440

15307-79-6

15307-79-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103191369Liver Toxcicity · compound_name
MolClass ID: 6440
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Canonical SMILES: OC(=O)Cc2ccccc2(Nc1c(cccc1Cl)Cl)
Standard InChI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 49.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.149 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.905; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 15307-79-6
Ames Categorization
Dataset #6 · 15307-79-6
Liver Toxcicity
Dataset #17 · 103191369
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM91