Structure of molecule 13091

Molecule card · MolClass #13091

1917894

1917894: 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
13091
InChIKey
LVMAUJADNISQOJ-LICLKQGHSA-N
Canonical SMILES
COc2ccc(C=NNC(=O)c1ccc(O)cc1)c(c2)OC
Standard InChI
InChI=1S/C16H16N2O4/c1-21-14-8-5-12(15(9-14)22-2)10-17-18-16(20)11-3-6-13(19)7-4-11/h3-10,19H,1-2H3,(H,18,20)/b17-10+
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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
80.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.2
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 · 1917894