Molecule card · MolClass #12884

1916468

1916468: 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: 12884
InChIKey: QGIGMGCKKMNIBJ-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1CCCCC1)NC4c5ccccc5(NC3C4(CCN3(Cc2ccccc2)))
Standard InChI: InChI=1S/C25H28N4O/c30-23(18-28-14-7-2-8-15-28)27-24-20-11-5-6-12-22(20)26-25-21(24)13-16-29(25)17-19-9-3-1-4-10-19/h1,3-6,9-12H,2,7-8,13-18H2,(H,26,27,30)
Stored Murcko scaffold: n1c2ccccc2c(N[CH]CN3CCCCC3)c4c1N(Cc5ccccc5)CC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.692; 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 · 1916468