Molecule card · MolClass #8760

67450-45-7

67450-45-7: 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: 8760
InChIKey: YCRFSKUCDBJWLX-HUUCEWRRSA-N
Canonical SMILES: CCC(=O)N(c1ccc(c(c1)Cl)Cl)C2CCCC2N(C)C
Standard InChI: InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1
Stored Murcko scaffold: [N](c1ccccc1)C2CCCC2

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.

67450-45-7#4185

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.265 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.706; 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 · 67450-45-7