Molecule card · MolClass #19276

767

767: 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: 19276
InChIKey: ZKSQIMPBUMVRHT-UHFFFAOYSA-N
Canonical SMILES: NC(=O)c1cc(cc(c1)C(=O)NCC2CCN(CC2)c3ccncc3)OCCc4ccc(cc4Cl)Cl
Standard InChI: InChI=1S/C27H28Cl2N4O3/c28-22-2-1-19(25(29)16-22)7-12-36-24-14-20(26(30)34)13-21(15-24)27(35)32-17-18-5-10-33(11-6-18)23-3-8-31-9-4-23/h1-4,8-9,13-16,18H,5-7,10-12,17H2,(H2,30,34)(H,32,35)
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
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
3855#22227
4488#22832
4828#23156

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 527.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.968; 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 · 767