Molecule card · MolClass #22850

4508

4508: 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: 22850
InChIKey: RMSOJTRFERBDMB-TYZCMFQESA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)CNC(=O)C(CCNC(=O)c1ccc2ccccc2(n1))NS(=O)(=O)Cc3ccccc3)C4(O)
Standard InChI: InChI=1S/C29H36N8O6S/c30-29(31)37-16-6-11-24(28(37)41)35-25(38)17-33-27(40)23(36-44(42,43)18-19-7-2-1-3-8-19)14-15-32-26(39)22-13-12-20-9-4-5-10-21(20)34-22/h1-5,7-10,12-13,23-24,28,36,41H,6,11,14-18H2,(H3,30,31)(H,32,39)(H,33,40)(H,35,38)/t23-,24+,28?/m1/s1
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]NCCC([CH]NC[CH]NC3CNCCC3)NSCc4ccccc4

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 624.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.233; 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 · 4508