Molecule card · MolClass #21843

3443

3443: 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: 21843
InChIKey: NDNZSZVYHIQKKQ-DEOSSOPVSA-N
Canonical SMILES: NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)NC(=O)C4CNC4
Standard InChI: InChI=1S/C27H37N7O4S/c28-10-7-18-8-11-34(12-9-18)27(36)24(14-19-3-1-4-20(13-19)25(29)30)33-39(37,38)23-6-2-5-22(15-23)32-26(35)21-16-31-17-21/h1-6,13,15,18,21,24,31,33H,7-12,14,16-17,28H2,(H3,29,30)(H,32,35)/t24-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3cccc(c3)N[CH]C4CNC4

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.694 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.873; 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 · 3443