Molecule card · MolClass #21177

2749

2749: 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: 21177
InChIKey: IIYJOJUVNZRQDO-JFWNRHRWSA-N
Canonical SMILES: CC(C(=O)NC1CCCC(C(=N)N)C1(O))N3CCCCC(NS(=O)(=O)Cc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C23H35N5O5S/c1-15(22(30)26-18-12-7-10-17(20(18)29)21(24)25)28-13-6-5-11-19(23(28)31)27-34(32,33)14-16-8-3-2-4-9-16/h2-4,8-9,15,17-20,27,29H,5-7,10-14H2,1H3,(H3,24,25)(H,26,30)/t15-,17?,18+,19+,20?/m1/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CCCCC2)CCCC1)Cc3ccccc3

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.

4022#22383
4667#23001

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.763; 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 · 2749