Molecule card · MolClass #7082

173450-37-8

173450-37-8: 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: 7082
InChIKey: MUQKBNWTOHUUJF-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)N(CC)CC
Standard InChI: InChI=1S/C23H32N4O2/c1-5-26(6-2)22(28)18-14-16(9-11-20(18)24)13-17-10-12-21(25)19(15-17)23(29)27(7-3)8-4/h9-12,14-15H,5-8,13,24-25H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.998; 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 · 173450-37-8