Molecule card · MolClass #19945

1457

1457: 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: 19945
InChIKey: UMLDLWMDFVEGKD-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(N)N)C(=O)N3CCCC(C3)C(=O)NCc4ccccc4
Standard InChI: InChI=1S/C38H53N5O4S/c1-24(2)31-20-32(25(3)4)35(33(21-31)26(5)6)48(46,47)42-34(19-28-14-10-15-29(18-28)36(39)40)38(45)43-17-11-16-30(23-43)37(44)41-22-27-12-8-7-9-13-27/h7-10,12-15,18,20-21,24-26,30,34,36,42H,11,16-17,19,22-23,39-40H2,1-6H3,(H,41,44)
Stored Murcko scaffold: S(NC([CH]N1CCCC([CH]NCc2ccccc2)C1)Cc3ccccc3)c4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 156 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 675.926 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.951; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1457