Molecule card · MolClass #8749

110690-43-2

110690-43-2: 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: 8749
InChIKey: WFNCHUPHRVCMHX-UHFFFAOYSA-N
Canonical SMILES: CCOCN4C(=O)C(F)=CN(C(=O)c1cccc(c1)C(=O)Oc2nc(ccc2(C#N))OC(=O)c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C28H19FN4O8/c1-2-39-16-33-25(35)21(29)15-32(28(33)38)24(34)18-9-6-10-19(13-18)27(37)41-23-20(14-30)11-12-22(31-23)40-26(36)17-7-4-3-5-8-17/h3-13,15H,2,16H2,1H3
Stored Murcko scaffold: [N]1[CH]C=CN([CH]1)[CH]c2cccc([CH]Oc3nc(O[CH]c4ccccc4)ccc3)c2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.413; 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.

Ames Categorization
Dataset #6 · 110690-43-2