Molecule card · MolClass #21313

2893

2893: 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: 21313
InChIKey: CVLTYFQCFUHCBP-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)c3cccc2cccnc23)C(=O)c4nccs4
Standard InChI: InChI=1S/C24H28N8O5S2/c25-24(26)29-9-3-6-17(22(35)23-28-10-13-38-23)30-19(33)14-31-11-12-32(15-20(31)34)39(36,37)18-7-1-4-16-5-2-8-27-21(16)18/h1-2,4-5,7-8,10,13,17H,3,6,9,11-12,14-15H2,(H,30,33)(H4,25,26,29)
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(Sc3cccc4cccnc34)CC2

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.519; 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 · 2893