Molecule card · MolClass #23201

4876

4876: 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: 23201
InChIKey: XDBKSWKAJASTAM-IKGGRYGDSA-N
Canonical SMILES: NC(N)=NCCCC(NC(=O)C2CCN2(C(=O)C(N)Cc1ccccc1))C(=O)c3nccs3
Standard InChI: InChI=1S/C22H29N7O3S/c23-15(13-14-5-2-1-3-6-14)21(32)29-11-8-17(29)19(31)28-16(7-4-9-27-22(24)25)18(30)20-26-10-12-33-20/h1-3,5-6,10,12,15-17H,4,7-9,11,13,23H2,(H,28,31)(H4,24,25,27)/t15-,16+,17+/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N([CH]CCc3ccccc3)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.527; 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 · 4876