Molecule card · MolClass #23414

984

984: 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: 23414
InChIKey: HEPPXMUCHHOWFH-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(CC(=O)NCC2CCc3nc(N)sc3(C2))
Standard InChI: InChI=1S/C23H27N5O4S2/c1-15-7-9-19(27-34(31,32)14-16-5-3-2-4-6-16)22(30)28(15)13-21(29)25-12-17-8-10-18-20(11-17)33-23(24)26-18/h2-7,9,17,27H,8,10-14H2,1H3,(H2,24,26)(H,25,29)
Stored Murcko scaffold: n1csc2c1CCC(CN[CH]CN3C=CC=C([CH]3)NSCc4ccccc4)C2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.861; 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 · 984