Molecule card · MolClass #20503

2032

2032: 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: 20503
InChIKey: YZRPOCXUTRHLGV-VABKMULXSA-N
Canonical SMILES: CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N3CCCC3(C(=O)NC(CCCNC(=N)N)C(=O)c2nc1ccccc1s2)
Standard InChI: InChI=1S/C31H45N7O6S/c1-4-10-19(11-5-2)27(41)36-22(18-25(39)44-3)30(43)38-17-9-14-23(38)28(42)35-21(13-8-16-34-31(32)33)26(40)29-37-20-12-6-7-15-24(20)45-29/h6-7,12,15,19,21-23H,4-5,8-11,13-14,16-18H2,1-3H3,(H,35,42)(H,36,41)(H4,32,33,34)/t21-,22-,23-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3[N]CCC3

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.

1669#20143
3153#21571

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 224.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 643.8 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.92; 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 · 2032