Molecule card · MolClass #22013

3620

3620: 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: 22013
InChIKey: MELQXNFMXVQLGG-RCSZBHJWSA-N
Canonical SMILES: NCCNC(=O)C1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)C=3C=CC4C(=O)c5ccccc5(C(=O)C4(C=3))
Standard InChI: InChI=1S/C32H36N6O6S/c33-12-13-36-31(41)20-10-14-38(15-11-20)32(42)27(17-19-4-3-5-21(16-19)30(34)35)37-45(43,44)22-8-9-25-26(18-22)29(40)24-7-2-1-6-23(24)28(25)39/h1-9,16,18,20,25-27,37H,10-15,17,33H2,(H3,34,35)(H,36,41)/t25?,26?,27-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)C=3C=CC4[CH]c5ccccc5[CH]C4C3

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.

3014#21433

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 213.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 632.732 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.077; 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 · 3620