Molecule card · MolClass #13162

1571294

1571294: 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: 13162
InChIKey: KEGFGPIAIGHPHO-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C=3CC4c5ccccc5(OC2(CCCCC2)N4(N=3))
Standard InChI: InChI=1S/C21H22N2O/c1-3-9-16(10-4-1)18-15-19-17-11-5-6-12-20(17)24-21(23(19)22-18)13-7-2-8-14-21/h1,3-6,9-12,19H,2,7-8,13-15H2
Stored Murcko scaffold: N1=C(c2ccccc2)CC3c4ccccc4OC5(N13)CCCCC5

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.246; 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 · 1571294