Molecule card · MolClass #22429

4070

4070: 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: 22429
InChIKey: FFXXELZENRRABS-YGKRLXNZSA-N
Canonical SMILES: CCOC(=O)C4CC(C)CCN4(C(=O)C(CC(=O)NCC1CCCN(C1)C(=N)N)NS(=O)(=O)c2ccc3ccccc3(c2))
Standard InChI: InChI=1S/C30H42N6O6S/c1-3-42-29(39)26-15-20(2)12-14-36(26)28(38)25(17-27(37)33-18-21-7-6-13-35(19-21)30(31)32)34-43(40,41)24-11-10-22-8-4-5-9-23(22)16-24/h4-5,8-11,16,20-21,25-26,34H,3,6-7,12-15,17-19H2,1-2H3,(H3,31,32)(H,33,37)/t20-,21+,25+,26-/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)C[CH]NCC2CNCCC2)c3ccc4ccccc4c3

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.

1155#19644
3630#22022
4671#23005

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: 183.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 614.758 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.513; 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 · 4070