Molecule card · MolClass #19593

1104

1104: 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: 19593
InChIKey: MNLYTTAJTRVGFR-RPWUZVMVSA-N
Canonical SMILES: Nc1ccc(cn1)CNC(=O)C4CCCN4(C(=O)C(Cc2ccc(c(c2)Cl)Cl)NS(=O)(=O)Cc3ccccc3)
Standard InChI: InChI=1S/C27H29Cl2N5O4S/c28-21-10-8-19(13-22(21)29)14-23(33-39(37,38)17-18-5-2-1-3-6-18)27(36)34-12-4-7-24(34)26(35)32-16-20-9-11-25(30)31-15-20/h1-3,5-6,8-11,13,15,23-24,33H,4,7,12,14,16-17H2,(H2,30,31)(H,32,35)/t23-,24+/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]C(NSCc3ccccc3)Cc4ccccc4)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.

1147#19636
2714#21142

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.542; 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 · 1104