Structure of molecule 6042

Molecule card · MolClass #6042

166546-19-6

166546-19-6: 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
6042
InChIKey
AYYHEJNFZZMILH-XHLNEMQHSA-N
Canonical SMILES
CN1CCN(CC1)c2ccc3[nH]c(nc3(c2))c4ccc5[nH]c(nc5(c4))c6ccc(cc6)N(CCCl)CCCl
Standard InChI
InChI=1S/C29H29Cl2N7/c1-36-14-16-38(17-15-36)23-7-9-25-27(19-23)35-29(33-25)21-4-8-24-26(18-21)34-28(32-24)20-2-5-22(6-3-20)37(12-10-30)13-11-31/h2-9,18-19H,10-17H2,1H3/b29-21+
Stored Murcko scaffold
n1c2cc(ccc2[nH]c1-c3ccccc3)-c4nc5cc(ccc5[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.

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
67.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
548.51 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.229
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 · 166546-19-6