Molecule card · MolClass #5100

53693-66-6

53693-66-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5100
InChIKey: PWYBEZFEEJBETN-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)N(CC)CC
Standard InChI: InChI=1S/C26H32N2/c1-5-27(6-2)25-17-13-23(14-18-25)21-9-11-22(12-10-21)24-15-19-26(20-16-24)28(7-3)8-4/h9-20H,5-8H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)-c3ccccc3

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.

3365-85-3#2731
92-94-4#7109

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 6.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.012; 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 · 53693-66-6
Ames Categorization
Dataset #6 · 53693-66-6