Molecule card · MolClass #20633

2170

2170: 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: 20633
InChIKey: WQDOEYAJPUSQCH-RXYILKCJSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCN3CCC(N)(Cc1ccccc1)CN23)C(=O)c5nc4ccccc4s5
Standard InChI: InChI=1S/C28H36N8O2S/c29-27(30)32-14-6-10-21(24(37)26-34-20-9-4-5-11-23(20)39-26)33-25(38)22-12-15-35-16-13-28(31,18-36(22)35)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22H,6,10,12-18,31H2,(H,33,38)(H4,29,30,32)/t21-,22-,28+/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N4N(CC3)CCC(Cc5ccccc5)C4

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: 10; 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: 181.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.705 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.417; 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 · 2170