Molecule card · MolClass #6176

166546-18-5

166546-18-5: 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: 6176
InChIKey: BNNLXJFGOYJESE-XHLNEMQHSA-N
Canonical SMILES: CCN(CCCl)c1ccc(cc1)c2nc3ccc(cc3([nH]2))c4nc5ccc(cc5([nH]4))N6CCN(C)CC6
Standard InChI: InChI=1S/C29H30ClN7/c1-3-36(13-12-30)22-7-4-20(5-8-22)28-31-24-10-6-21(18-26(24)33-28)29-32-25-11-9-23(19-27(25)34-29)37-16-14-35(2)15-17-37/h4-11,18-19H,3,12-17H2,1-2H3/b29-21+
Stored Murcko scaffold: n1c2ccc(cc2[nH]c1-c3ccccc3)-c4nc5ccc(cc5[nH]4)N6CCNCC6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.065 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.887; 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 · 166546-18-5