Molecule card · MolClass #21888

3489

3489: 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: 21888
InChIKey: NIYAHNDDVVFHBG-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)cc(c1)NC(=O)C2=Cc3cc(cc(c3(OC2(=O)))Br)Cl
Standard InChI: InChI=1S/C18H13BrClNO3/c1-9-3-10(2)5-13(4-9)21-17(22)14-7-11-6-12(20)8-15(19)16(11)24-18(14)23/h3-8H,1-2H3,(H,21,22)
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
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.957; 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 · 3489