Molecule card · MolClass #21358

2939

2939: 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: 21358
InChIKey: WMRKAKWLHJNCKA-HJOGWXRNSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C3CCCN3(C(=O)C(CO)NS(=O)(=O)c2cccc1ccccc12))C(=O)c5nc4ccccc4s5
Standard InChI: InChI=1S/C31H35N7O6S2/c32-31(33)34-16-6-12-22(27(40)29-36-21-11-3-4-14-25(21)45-29)35-28(41)24-13-7-17-38(24)30(42)23(18-39)37-46(43,44)26-15-5-9-19-8-1-2-10-20(19)26/h1-5,8-11,14-15,22-24,37,39H,6-7,12-13,16-18H2,(H,35,41)(H4,32,33,34)/t22-,23-,24-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]CNSc4cccc5ccccc45)CCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 244.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 665.786 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.955; 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 · 2939