Molecule card · MolClass #12532

1913966

1913966: 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: 12532
InChIKey: LFTUFOSVQFLBBO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3CC(=NN3(c2ccccc2(F)))c4ccccc4
Standard InChI: InChI=1S/C22H19FN2O/c1-26-18-13-11-17(12-14-18)22-15-20(16-7-3-2-4-8-16)24-25(22)21-10-6-5-9-19(21)23/h2-14,22H,15H2,1H3
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
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.022; 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 · 1913966