Molecule card · MolClass #20114

1640

1640: 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: 20114
InChIKey: ZDJAWPTWLQRSCD-NSKIYZNXSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N5CCCC5(C(=O)NC(CC(=O)c3nc2ccccc2s3)C4CCC(N)CC4)
Standard InChI: InChI=1S/C31H39N5O3S/c1-33-25(18-20-8-3-2-4-9-20)31(39)36-17-7-11-26(36)29(38)34-24(21-13-15-22(32)16-14-21)19-27(37)30-35-23-10-5-6-12-28(23)40-30/h2-6,8-10,12,21-22,24-26,33H,7,11,13-19,32H2,1H3,(H,34,38)/t21?,22?,24-,25-,26+/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CC(N[CH]C3N([CH]CCc4ccccc4)CCC3)C5CCCCC5

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.

3296#21707

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 145.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.74 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.703; 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 · 1640