Molecule card · MolClass #22754

4406

4406: 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: 22754
InChIKey: JUQDUATUBQVGDN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2OC(=O)C(=Cc2(c1))C(=O)Nc3ccccc3
Standard InChI: InChI=1S/C17H13NO3/c1-11-7-8-15-12(9-11)10-14(17(20)21-15)16(19)18-13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19)
Stored Murcko scaffold: O1[CH]C([CH]Nc2ccccc2)=Cc3ccccc13

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.

2091#20559
3432#21833
3480#21879
3483#21882
3488#21887
3489#21888
3490#21889
3506#21905
3512#21911
3542#21941
3545#21944
4745#23076
5056#23372
49665477#34392
24823368#45127
CCN(CC)c1ccc2C=C(C(=N)Oc2c1)C(=O)Nc1cccc(c1)C(F)(F)F#150922

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.1; 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.

Thrombin Molecule Binding
Dataset #14 · 4406