Molecule card · MolClass #13409

1779364

1779364: 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: 13409
InChIKey: PFNLJYKYPSQPEV-UHFFFAOYSA-N
Canonical SMILES: CCn2c6ccccc6(c1cc(ccc12)C4N(CCN4(c3ccccc3))c5ccccc5)
Standard InChI: InChI=1S/C29H27N3/c1-2-30-27-16-10-9-15-25(27)26-21-22(17-18-28(26)30)29-31(23-11-5-3-6-12-23)19-20-32(29)24-13-7-4-8-14-24/h3-18,21,29H,2,19-20H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2CCN(c3ccccc3)C2c4ccc5[nH]c6ccccc6c5c4

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 11.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.386; 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.

Xenopus Actin Polymerization
Dataset #12 · 1779364