Molecule card · MolClass #13645

1682377

1682377: 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: 13645
InChIKey: PQQLLRKEAXQCHC-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(c1cc(nc(n1)N2CCCCC2)c3ccccc3)
Standard InChI: InChI=1S/C22H23N3O/c1-26-21-13-7-6-12-18(21)20-16-19(17-10-4-2-5-11-17)23-22(24-20)25-14-8-3-9-15-25/h2,4-7,10-13,16H,3,8-9,14-15H2,1H3
Stored Murcko scaffold: n1c(nc(cc1-c2ccccc2)-c3ccccc3)N4CCCCC4

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: 1; 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: 38.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.623; 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 · 1682377