Molecule card · MolClass #22227

3855

3855: 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: 22227
InChIKey: BUHZALANBOOLCL-UHFFFAOYSA-N
Canonical SMILES: COc2cc(cc(OCCc1ccc(cc1Cl)Cl)c2(OC))C(=O)NCC3CCN(CC3)c4ccncc4
Standard InChI: InChI=1S/C28H31Cl2N3O4/c1-35-25-15-21(16-26(27(25)36-2)37-14-9-20-3-4-22(29)17-24(20)30)28(34)32-18-19-7-12-33(13-8-19)23-5-10-31-11-6-23/h3-6,10-11,15-17,19H,7-9,12-14,18H2,1-2H3,(H,32,34)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(CN[CH]c3cccc(OCCc4ccccc4)c3)CC2

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.

758#19267
767#19276
796#19304
805#19312
814#19321
825#19332
827#19334
1738#20212
2430#20878
2473#20916
2559#20992
2619#21050
2621#21052
3191#21608
3349#21755
4488#22832
4828#23156

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.643; 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 · 3855