Molecule card · MolClass #12903

1049730

1049730: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12903
InChIKey: RQGVWYIZAUHBBE-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c2ccc(cc2)c3ncc(o3)c4ccccc4
Standard InChI: InChI=1S/C21H15NO/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)21-22-15-20(23-21)18-9-5-2-6-10-18/h1-15H
Stored Murcko scaffold: n1cc(oc1-c2ccc(cc2)-c3ccccc3)-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 · 1049730