Molecule card · MolClass #19522

1033

1033: 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: 19522
InChIKey: HSCSARKJCAZJSX-WUJZJPHMSA-N
Canonical SMILES: NC(=N)NCCCC(NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NC2CCCN(C(=N)N)C2(O)
Standard InChI: InChI=1S/C21H35N9O5S/c22-20(23)26-10-4-8-15(29-36(34,35)13-14-6-2-1-3-7-14)18(32)27-12-17(31)28-16-9-5-11-30(19(16)33)21(24)25/h1-3,6-7,15-16,19,29,33H,4-5,8-13H2,(H3,24,25)(H,27,32)(H,28,31)(H4,22,23,26)/t15?,16-,19?/m0/s1
Stored Murcko scaffold: S(NC[CH]NC[CH]NC1CNCCC1)Cc2ccccc2

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.

5039#23355

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 247.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.789; 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 · 1033