Molecule card · MolClass #3364

53693-68-8

53693-68-8: 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: 3364
InChIKey: OVVJZWNHLPSJOT-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(cc4)N(CC)CC
Standard InChI: InChI=1S/C32H36N2/c1-5-33(6-2)31-21-17-29(18-22-31)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-19-23-32(24-20-30)34(7-3)8-4/h9-24H,5-8H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)-c3ccc(cc3)-c4ccccc4

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.

53693-67-7#4367
18434-08-7#6006

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 6.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.952; 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 · 53693-68-8