Molecule card · MolClass #19574

1085

1085: 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: 19574
InChIKey: PNRJDXLLDVWYNY-GBXCKJPGSA-N
Canonical SMILES: NC(=N)c4csc(CNC(=O)C3CCCN3(C(=O)C(NCC(=O)O)C(c1ccccc1)c2ccccc2))n4
Standard InChI: InChI=1S/C27H30N6O4S/c28-25(29)19-16-38-21(32-19)14-31-26(36)20-12-7-13-33(20)27(37)24(30-15-22(34)35)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16,20,23-24,30H,7,12-15H2,(H3,28,29)(H,31,36)(H,34,35)/t20-,24+/m0/s1
Stored Murcko scaffold: n1ccsc1CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

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.

1087#19576

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.632 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.555; 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 · 1085