Structure of molecule 13073

Molecule card · MolClass #13073

1515525

1515525: 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
13073
InChIKey
NZVASBWFMHOING-UHFFFAOYSA-N
Canonical SMILES
COc3ccc4CCC2C(=NN(C(C)=O)C2(c1ccc(F)cc1))c4(c3)
Standard InChI
InChI=1S/C20H19FN2O2/c1-12(24)23-20(14-3-7-15(21)8-4-14)17-10-6-13-5-9-16(25-2)11-18(13)19(17)22-23/h3-5,7-9,11,17,20H,6,10H2,1-2H3
Stored Murcko scaffold
N=1[N]C(c2ccccc2)C3C1c4ccccc4CC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
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
41.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
338.376 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.326
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 · 1515525