Molecule card · MolClass #20559

2091

2091: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20559
InChIKey: RUYAFFMOCORBIV-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccccc1)C2=Cc3cc(ccc3(OC2(=O)))CCl
Standard InChI: InChI=1S/C17H12ClNO3/c18-10-11-6-7-15-12(8-11)9-14(17(21)22-15)16(20)19-13-4-2-1-3-5-13/h1-9H,10H2,(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.

3432#21833
3480#21879
3483#21882
3488#21887
3489#21888
3490#21889
3506#21905
3512#21911
3542#21941
3545#21944
4406#22754
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.736 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.126; 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 · 2091