Molecule card · MolClass #13414

1919949

1919949: 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: 13414
InChIKey: GCQCIPNRUROCBG-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c2ccc(cc2)c3cnc(o3)c4ccccc4
Standard InChI: InChI=1S/C21H15NO/c1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-22-21(23-20)19-9-5-2-6-10-19/h1-15H
Stored Murcko scaffold: n1cc(oc1-c2ccccc2)-c3ccc(cc3)-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: 26.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.995; 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 · 1919949