Molecule card · MolClass #5590

106686-68-4

106686-68-4: 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: 5590
InChIKey: JPZFUMBDKHNNHA-UHFFFAOYSA-N
Canonical SMILES: C=CCN(CC=C)C2c7ccccc7(c1ccccc1C2N5C4c6ccccc6(c3ccccc3C45))
Standard InChI: InChI=1S/C34H30N2/c1-3-21-35(22-4-2)31-27-17-9-5-13-23(27)24-14-6-10-18-28(24)32(31)36-33-29-19-11-7-15-25(29)26-16-8-12-20-30(26)34(33)36/h3-20,31-34H,1-2,21-22H2
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C(N4C5c6ccccc6-c7ccccc7C45)C2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 6.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.024; 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 · 106686-68-4