Molecule card · MolClass #14592

3574202

3574202: 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: 14592
InChIKey: OKINRQQEXFVIDT-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1ccc(cc1)c2ncc(o2)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C21H15NO2/c1-14(23)15-6-9-17(10-7-15)21-22-13-20(24-21)19-11-8-16-4-2-3-5-18(16)12-19/h2-13H,1H3
Stored Murcko scaffold: n1cc(oc1-c2ccccc2)-c3ccc4ccccc4c3

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: 2; 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: 43.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.901; 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.

Auto-fluorescence Prediction
Dataset #13 · 3574202