Molecule card · MolClass #23324

5007

5007: 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: 23324
InChIKey: JTGAZLYCGWWGII-AKQSQHNNSA-N
Canonical SMILES: NC(=N)N3CCCC(CC(C=O)NC(=O)CN2CCCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C3
Standard InChI: InChI=1S/C24H36N6O5S/c25-24(26)30-12-6-9-19(14-30)13-20(16-31)27-22(32)15-29-11-5-4-10-21(23(29)33)28-36(34,35)17-18-7-2-1-3-8-18/h1-3,7-8,16,19-21,28H,4-6,9-15,17H2,(H3,25,26)(H,27,32)/t19?,20-,21-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NCCC2CNCCC2)CCCC1)Cc3ccccc3

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.647 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.03; 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 · 5007