Molecule card · MolClass #20311

1837

1837: 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: 20311
InChIKey: SDBIUXZKYYTVNU-MSOLQXFVSA-N
Canonical SMILES: Cc3c(C)c(C(=N)N)sc3(CNC(=O)C2C=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))
Standard InChI: InChI=1S/C24H35N5O4S/c1-14-15(2)21(22(25)26)34-19(14)12-28-23(32)18-9-6-10-29(18)24(33)17(27-13-20(30)31)11-16-7-4-3-5-8-16/h6,9,16-18,27H,3-5,7-8,10-13H2,1-2H3,(H3,25,26)(H,28,32)(H,30,31)/t17-,18+/m1/s1
Stored Murcko scaffold: s1cccc1CN[CH]C2C=CCN2[CH]CCC3CCCCC3

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.

1831#20305
1833#20307
1836#20310
1852#20326
3067#21486
3330#21736
4279#22631

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.522; 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 · 1837