Molecule card · MolClass #12518

1913903

1913903: 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: 12518
InChIKey: KKEFDQUPJPZNOR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)C3CC(=NN3(c2ccccc2))c4ccc(cc4)Cl
Standard InChI: InChI=1S/C23H21ClN2O2/c1-27-19-12-13-20(23(14-19)28-2)22-15-21(16-8-10-17(24)11-9-16)25-26(22)18-6-4-3-5-7-18/h3-14,22H,15H2,1-2H3
Stored Murcko scaffold: N1=C(c2ccccc2)CC(c3ccccc3)N1c4ccccc4

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.

1913597#12470
1913966#12532
1916232#12872
1917552#13027
1919112#13298
1919438#13336
87349211#34201
24796017#49512
17514481#50387
17412812#50987
17412815#50988
17412816#50989
COc1ccc(cc1)C1CC(N(N=1)c1ccccc1)c1ccc(OC)c(OC)c1C(O)=O#151523

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.879 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.6; 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 · 1913903