Structure of molecule 13718

Molecule card · MolClass #13718

1918758

1918758: 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
13718
InChIKey
RUUNLBGGXZLJMR-VCHYOVAHSA-N
Canonical SMILES
C=CCc2cccc(C=NNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])c2(O)
Standard InChI
InChI=1S/C17H14N4O6/c1-2-4-11-5-3-6-12(16(11)22)10-18-19-17(23)13-7-14(20(24)25)9-15(8-13)21(26)27/h2-3,5-10,22H,1,4H2,(H,19,23)/b18-10+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]c2ccccc2

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.

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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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
147.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.317 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.421
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 · 1918758