Molecule card · MolClass #8850

2390-59-2

2390-59-2: 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: 8850
InChIKey: VYYRJGKHDDYUGK-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)C(c2ccc(cc2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC
Standard InChI: InChI=1S/C31H42N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-24H,7-12H2,1-6H3/q+1
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)=C3C=C[CH]C=C3

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.

632-99-5#8867
57261369#28324
[ClH-].CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)=c1ccc(cc1)=[N+](C)C#151919

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 9.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.686 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.686; 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.

Ames Categorization
Dataset #6 · 2390-59-2