Molecule card · MolClass #21638

3224

3224: 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: 21638
InChIKey: YLPFNSPUPARBLY-LTMIRXACSA-N
Canonical SMILES: CCOC(=O)C2(CCCN(CC(=O)NC1CCCN(C(=N)N)C1(O))C2(=O))(NS(=O)(=O)Cc3ccccc3)
Standard InChI: InChI=1S/C23H34N6O7S/c1-2-36-21(33)23(27-37(34,35)15-16-8-4-3-5-9-16)11-7-12-28(20(23)32)14-18(30)26-17-10-6-13-29(19(17)31)22(24)25/h3-5,8-9,17,19,27,31H,2,6-7,10-15H2,1H3,(H3,24,25)(H,26,30)/t17-,19-,23-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CNCCC2)CCC1)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.

284#18799
744#19254
2597#21029
4263#22615

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; 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: 203.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.522; 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 · 3224