Structure of molecule 21887

Molecule card · MolClass #21887

3488

3488: 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
21887
InChIKey
AOZYTCBDNDDZPR-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)NC(=O)C2=Cc3cc(cc(c3(OC2(=O)))Br)Cl
Standard InChI
InChI=1S/C17H11BrClNO3/c1-9-3-2-4-12(5-9)20-16(21)13-7-10-6-11(19)8-14(18)15(10)23-17(13)22/h2-8H,1H3,(H,20,21)
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.

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 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.631 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.52
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 · 3488