Molecule card · MolClass #16944

3023297

3023297: 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: 16944
InChIKey: ZXIOQIBZDGWGFJ-UHFFFAOYSA-N
Canonical SMILES: OC2CC(c3ccc1ccccc1c3(N2))C4C(=O)c5ccccc5(C4(=O))
Standard InChI: InChI=1S/C22H13NO3/c24-18-11-17(19-21(25)15-7-3-4-8-16(15)22(19)26)14-10-9-12-5-1-2-6-13(12)20(14)23-18/h1-11,19H,(H,23,24)
Stored Murcko scaffold: n1ccc(c2ccc3ccccc3c12)C4[CH]c5ccccc5[CH]4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.259; 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.

Auto-fluorescence Prediction
Dataset #13 · 3023297