Molecule card · MolClass #20587

2120

2120: 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: 20587
InChIKey: FHDPGCHIEMTPRR-QFIPXVFZSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(CC#Cc2cnc(N)s2)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C24H26N4O3S2/c1-28(19-9-4-5-10-19)23(29)22(12-6-11-20-16-26-24(25)32-20)27-33(30,31)21-14-13-17-7-2-3-8-18(17)15-21/h2-3,7-8,13-16,19,22,27H,4-5,9-10,12H2,1H3,(H2,25,26)/t22-/m0/s1
Stored Murcko scaffold: C(#CCC([CH][N]C1CCCC1)NSc2ccc3ccccc3c2)c4scnc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.721; 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 · 2120