Molecule card · MolClass #13628

1922489

1922489: 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: 13628
InChIKey: ZFLDHPLMFCNVII-BQYQJAHWSA-N
Canonical SMILES: O=C(C=Cc1cccc(c1)[N+](=O)[O-])Nc2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C16H11F3N2O3/c17-16(18,19)12-4-2-5-13(10-12)20-15(22)8-7-11-3-1-6-14(9-11)21(23)24/h1-10H,(H,20,22)/b8-7+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]Nc2ccccc2

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.

LOPAC 01199#986
LOPAC 00430#1065
LOPAC 01230#1111
SB-366791#2086
Tranilast#2357
1913380#11370
1921540#13563
4100-0663#24698
22407378#50108
22405639#50145
JP 00319#66577
BTB 05131#80832
O=C(C=Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1#150812
N#CC(=Cc1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)cc1F#151762
COc1ccc(C=CC(=O)Nc2cccc(c2)C(F)(F)F)cc1#152326
Oc1ccc(cc1O)C=C(C#N)C(=O)Nc1ccccc1#153782

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.199; 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 · 1922489