Molecule card · MolClass #21584

3166

3166: 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: 21584
InChIKey: CXNOWOFEXHGEMS-BJKOFHAPSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN2CCN(C(Cc1ccccc1)C2(=O))S(=O)(=O)Cc3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]C(N(SCc3ccccc3)CC2)Cc4ccccc4

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.

4686#23020

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 625.765 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.341; 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 · 3166