Molecule card · MolClass #19761

1272

1272: 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: 19761
InChIKey: RYVLXFNMWHRYFM-BZSNNMDCSA-N
Canonical SMILES: NCCCCC(NC(=O)C2CCCN2(C(=O)C(CC(=O)O)NS(=O)(=O)Cc1ccccc1))C(=O)C(=O)O
Standard InChI: InChI=1S/C23H32N4O9S/c24-11-5-4-9-16(20(30)23(33)34)25-21(31)18-10-6-12-27(18)22(32)17(13-19(28)29)26-37(35,36)14-15-7-2-1-3-8-15/h1-3,7-8,16-18,26H,4-6,9-14,24H2,(H,25,31)(H,28,29)(H,33,34)/t16-,17-,18-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1)Cc2ccccc2

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 221.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.962; 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 · 1272