Molecule card · MolClass #9071

101688-02-2

101688-02-2: 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

MolClass ID: 9071
InChIKey: BEYPOADXXCEGDU-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c3cc2c(ccc1cc(ccc12)N(CCCl)CCCl)o3
Standard InChI: InChI=1S/C16H14Cl2N2O3/c17-5-7-19(8-6-18)12-2-3-13-11(9-12)1-4-15-14(13)10-16(23-15)20(21)22/h1-4,9-10H,5-8H2
Stored Murcko scaffold: o1ccc2c1ccc3ccccc32

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.

75965-74-1#8568
22409718#49995

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 59.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.2 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.134; 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.

Ames Categorization
Dataset #6 · 101688-02-2