Structure of molecule 13717

Molecule card · MolClass #13717

1915165

1915165: 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
13717
InChIKey
PMQPTNMVMMWQTO-WOJGMQOQSA-N
Canonical SMILES
C=CCc2cccc(C=NNC(=O)c1ccc(cc1)[N+](=O)[O-])c2(O)
Standard InChI
InChI=1S/C17H15N3O4/c1-2-4-12-5-3-6-14(16(12)21)11-18-19-17(22)13-7-9-15(10-8-13)20(23)24/h2-3,5-11,21H,1,4H2,(H,19,22)/b18-11+
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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
104.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
325.319 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.529
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 · 1915165