Molecule card · MolClass #12632

1914835

1914835: 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: 12632
InChIKey: ZAAYHSHFYGQLBP-ZDMXEENZSA-N
Canonical SMILES: Oc3ccccc3(C=Nc1ccc(OC(F)(F)C(F)F)c(c1)N=Cc2ccccc2(O))
Standard InChI: InChI=1S/C22H16F4N2O3/c23-21(24)22(25,26)31-20-10-9-16(27-12-14-5-1-3-7-18(14)29)11-17(20)28-13-15-6-2-4-8-19(15)30/h1-13,21,29-30H/b27-12+,28-13+
Stored Murcko scaffold: N(=Cc1ccccc1)c2cccc(N=Cc3ccccc3)c2

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.

1914887#13582
BTB 01259#80307
CCOC(=O)CCc1cc(N=Cc2cc(Br)ccc2O)c(O)c(N=Cc2cc(Br)ccc2O)c1#150752
CCOC(=O)CCc1cc(N=Cc2cc(Cl)cc(Cl)c2O)c(O)c(c1)N=Cc1cc(Cl)cc(Cl)c1O#154167

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.564; 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 · 1914835