Molecule card · MolClass #21481

3062

3062: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21481
InChIKey: XKXAXFJNQDWDNX-HKBQPEDESA-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)C4CCNCC4
Standard InChI: InChI=1S/C35H52N6O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)46(44,45)39-31(19-25-8-7-9-27(18-25)33(36)37)35(43)41-16-14-40(15-17-41)34(42)26-10-12-38-13-11-26/h7-9,18,20-24,26,31,38-39H,10-17,19H2,1-6H3,(H3,36,37)/t31-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCN([CH]C2CCNCC2)CC1)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.

3039#21458

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 652.893 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.811; 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 · 3062