Molecule card · MolClass #13307

1775843

1775843: 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: 13307
InChIKey: FBKJBMYRWAFHEQ-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1ccccc1c3nc(nc2ccccc23)c4ccccc4
Standard InChI: InChI=1S/C20H13N3O2/c24-23(25)18-13-7-5-11-16(18)19-15-10-4-6-12-17(15)21-20(22-19)14-8-2-1-3-9-14/h1-13H
Stored Murcko scaffold: n1c(nc(-c2ccccc2)c3ccccc13)-c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 68.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.034; 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 · 1775843