Molecule card · MolClass #20058

1584

1584: 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: 20058
InChIKey: XRXUBCLWSQSKHT-GVUKDKGQSA-N
Canonical SMILES: Cn4c5ccccc5(nc4(C(=O)C(CCCCN)NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3))
Standard InChI: InChI=1S/C31H38N6O4/c1-35-25-13-6-5-11-23(25)33-30(35)29(40)24(12-7-8-18-32)34-31(41)26-16-15-22-19-36(20-28(39)37(22)26)27(38)17-14-21-9-3-2-4-10-21/h2-6,9-11,13,22,24,26H,7-8,12,14-20,32H2,1H3,(H,34,41)/t22-,24-,26-/m0/s1
Stored Murcko scaffold: n1c([CH]CN[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2)[nH]c5ccccc15

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.

2028#20499

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.846; 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 · 1584