Molecule card · MolClass #17569

2061615

2061615: 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: 17569
InChIKey: IUXCWIZCRQYHAO-YSURURNPSA-N
Canonical SMILES: O=C(Oc1ccc(cc1)C=Nc2ccc(F)c(F)c2(F))C3CCCNC3
Standard InChI: InChI=1S/C19H11F3N2O2/c20-15-7-8-16(18(22)17(15)21)24-10-12-3-5-14(6-4-12)26-19(25)13-2-1-9-23-11-13/h1-11H/b24-10+
Stored Murcko scaffold: n1cccc(c1)[CH]Oc2ccc(C=Nc3ccccc3)cc2

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.642; 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 · 2061615