Molecule card · MolClass #22736

4388

4388: 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: 22736
InChIKey: AJJAHJOZKFYTTO-JVUMBYKBSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccn3)C(=O)c4nccs4
Standard InChI: InChI=1S/C25H32N8O4S/c26-25(27)30-11-3-5-18(22(36)24-29-12-13-38-24)31-23(37)19-8-7-17-14-32(15-21(35)33(17)19)20(34)9-6-16-4-1-2-10-28-16/h1-2,4,10,12-13,17-19H,3,5-9,11,14-15H2,(H,31,37)(H4,26,27,30)/t17-,18?,19-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]CCc4ncccc4)CC3CC2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.699; 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 · 4388