Molecule card · MolClass #12872

1916232

1916232: 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: 12872
InChIKey: JBCYLPHPRQTOSO-UHFFFAOYSA-N
Canonical SMILES: Fc1ccccc1C2CC(=NN2c3ccccc3Cl)c4ccc(cc4)Br
Standard InChI: InChI=1S/C21H15BrClFN2/c22-15-11-9-14(10-12-15)19-13-21(16-5-1-3-7-18(16)24)26(25-19)20-8-4-2-6-17(20)23/h1-12,21H,13H2
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
1913903#12518
1913966#12532
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 15.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.688; 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 · 1916232