Molecule card · MolClass #22917

4577

4577: 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: 22917
InChIKey: BTEJJFXSYIBEFP-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)N3CCN(CC3)C(=O)CN=C(N)N
Standard InChI: InChI=1S/C32H48N8O4S/c1-19(2)24-16-25(20(3)4)29(26(17-24)21(5)6)45(43,44)38-27(15-22-8-7-9-23(14-22)30(33)34)31(42)40-12-10-39(11-13-40)28(41)18-37-32(35)36/h7-9,14,16-17,19-21,27,38H,10-13,15,18H2,1-6H3,(H3,33,34)(H4,35,36,37)
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccccc2)Cc3ccccc3)CC1

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.

955#19444
1857#20331
1859#20333
1862#20336
1873#20347
3044#21463
3053#21472
3428#21829
3544#21943
4690#23023

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 640.842 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.263; 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 · 4577