Molecule card · MolClass #19267

758

758: 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: 19267
InChIKey: MNIIBNMCMGLNIR-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1CCN(CC1)c2ccncc2)c3ccc(c(c3)OCCc4ccc(cc4)Br)Cl
Standard InChI: InChI=1S/C26H27BrClN3O2/c27-22-4-1-19(2-5-22)11-16-33-25-17-21(3-6-24(25)28)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,30,32)
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.

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
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.869 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.257; 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 · 758