Molecule card · MolClass #14590

3574190

3574190: 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: 14590
InChIKey: LAWKJIOTKZWXGU-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)c2ncc(o2)c3ccc(F)cc3
Standard InChI: InChI=1S/C17H15FN2O/c1-20(2)15-9-5-13(6-10-15)17-19-11-16(21-17)12-3-7-14(18)8-4-12/h3-11H,1-2H3
Stored Murcko scaffold: n1cc(oc1-c2ccccc2)-c3ccccc3

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.

1916847#12929
1917306#12975
1917309#12976
1920362#13478
3573865#14541

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: 29.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.128; 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 · 3574190