Molecule card · MolClass #13563

1921540

1921540: 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: 13563
InChIKey: OZZXPKLIBLEFKT-IZZDOVSWSA-N
Canonical SMILES: CCOc1ccc(cc1)NC(=O)C=Cc2cccc(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H16N2O4/c1-2-23-16-9-7-14(8-10-16)18-17(20)11-6-13-4-3-5-15(12-13)19(21)22/h3-12H,2H2,1H3,(H,18,20)/b11-6+
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
1922489#13628
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.359; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1921540