Molecule card · MolClass #19950

1462

1462: 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: 19950
InChIKey: JNTJHHROQJYCNZ-XMMPIXPASA-N
Canonical SMILES: CC(C)c1cc(cc(C(C)C)c1(C(C)C))S(=O)(=O)NC(CO)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C28H41N5O5S/c1-16(2)22-11-21(12-23(17(3)4)26(22)18(5)6)39(37,38)33-24(15-34)28(36)32-14-25(35)31-13-19-7-9-20(10-8-19)27(29)30/h7-12,16-18,24,33-34H,13-15H2,1-6H3,(H3,29,30)(H,31,35)(H,32,36)/t24-/m1/s1
Stored Murcko scaffold: S(NC[CH]NC[CH]NCc1ccccc1)c2ccccc2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 559.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.144; 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 · 1462