Molecule card · MolClass #23372

5056

5056: 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: 23372
InChIKey: LIBPMSGKTCOWCM-UHFFFAOYSA-N
Canonical SMILES: COc3cc(cc2C=C(C(=O)Nc1ccccc1)C(=O)Oc23)Br
Standard InChI: InChI=1S/C17H12BrNO4/c1-22-14-9-11(18)7-10-8-13(17(21)23-15(10)14)16(20)19-12-5-3-2-4-6-12/h2-9H,1H3,(H,19,20)
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
4406#22754
4745#23076
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.186 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.376; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 5056