Structure of molecule 13609

Molecule card · MolClass #13609

1917444

1917444: 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
13609
InChIKey
SETUXCPRLPIWAK-UHFFFAOYSA-N
Canonical SMILES
Oc1c(cccc1[N+](=O)[O-])C3N=NC(=CC3(c2ccccc2))C4C(=O)c5ccccc5(C4(=O))
Standard InChI
InChI=1S/C25H17N3O5/c29-23-17(11-6-12-20(23)28(32)33)22-18(14-7-2-1-3-8-14)13-19(26-27-22)21-24(30)15-9-4-5-10-16(15)25(21)31/h1-13,18,21-22,29H
Stored Murcko scaffold
N1=NC(c2ccccc2)C(C=C1C3[CH]c4ccccc4[CH]3)c5ccccc5

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
122.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
439.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.338
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 · 1917444