Molecule card · MolClass #16732

3122773

3122773: 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: 16732
InChIKey: JLYWXKFFUCWDST-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(CNC(=O)c2nnc(Cc1ccc(F)cc1)o2)
Standard InChI: InChI=1S/C18H16FN3O3/c1-24-15-5-3-2-4-13(15)11-20-17(23)18-22-21-16(25-18)10-12-6-8-14(19)9-7-12/h2-9H,10-11H2,1H3,(H,20,23)
Stored Murcko scaffold: n1nc(oc1[CH]NCc2ccccc2)Cc3ccccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.304; 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 · 3122773