Molecule card · MolClass #20878

2430

2430: 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: 20878
InChIKey: GJNNFCMJAHQXBR-UHFFFAOYSA-N
Canonical SMILES: COc2cc(cc(OCCc1ccc(cc1Cl)Cl)c2Br)C(=O)NCC3CCN(CC3)c4ccncc4
Standard InChI: InChI=1S/C27H28BrCl2N3O3/c1-35-24-14-20(15-25(26(24)28)36-13-8-19-2-3-21(29)16-23(19)30)27(34)32-17-18-6-11-33(12-7-18)22-4-9-31-10-5-22/h2-5,9-10,14-16,18H,6-8,11-13,17H2,1H3,(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
2473#20916
2559#20992
2619#21050
2621#21052
3191#21608
3349#21755
3855#22227
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.794; 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 · 2430