Molecule card · MolClass #22647

4296

4296: 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: 22647
InChIKey: IABIVNSMQPYAIP-UHFFFAOYSA-N
Canonical SMILES: CCC(C)(C)NC(=O)Cn3cnc(C)c3(CN2C(C)=CC=C(NS(=O)(=O)Cc1ccccc1)C2(=O))
Standard InChI: InChI=1S/C25H33N5O4S/c1-6-25(4,5)27-23(31)15-29-17-26-19(3)22(29)14-30-18(2)12-13-21(24(30)32)28-35(33,34)16-20-10-8-7-9-11-20/h7-13,17,28H,6,14-16H2,1-5H3,(H,27,31)
Stored Murcko scaffold: n1c[nH]c(c1)CN2C=CC=C([CH]2)NSCc3ccccc3

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.

2036#20507
2084#20552
2112#20579
2114#20581
2115#20582
2039#20682
3148#21566
2118#23405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.048; 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 · 4296