Molecule card · MolClass #18112

1262404

1262404: 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: 18112
InChIKey: LOSJBYOUSNTZHR-UHFFFAOYSA-N
Canonical SMILES: CC(Oc1ccc(c(F)c1)c2ccccc2)c3ccn(n3)C(=O)c4ccco4
Standard InChI: InChI=1S/C22H17FN2O3/c1-15(20-11-12-25(24-20)22(26)21-8-5-13-27-21)28-17-9-10-18(19(23)14-17)16-6-3-2-4-7-16/h2-15H,1H3
Stored Murcko scaffold: n1c(ccn1[CH]c2occc2)COc3ccc(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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.524; 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 · 1262404