Molecule card · MolClass #21653

3239

3239: 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: 21653
InChIKey: ZVMIBRXPFVHASQ-BATLZEKGSA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CNC(=O)C(CCNC(=O)c1cnccn1)NS(=O)(=O)Cc2ccccc2)C3(O)
Standard InChI: InChI=1S/C24H33N9O6S/c25-24(26)33-12-4-7-18(23(33)37)31-20(34)14-30-21(35)17(8-9-29-22(36)19-13-27-10-11-28-19)32-40(38,39)15-16-5-2-1-3-6-16/h1-3,5-6,10-11,13,17-18,23,32,37H,4,7-9,12,14-15H2,(H3,25,26)(H,29,36)(H,30,35)(H,31,34)/t17-,18+,23?/m1/s1
Stored Murcko scaffold: n1ccnc(c1)[CH]NCCC([CH]NC[CH]NC2CNCCC2)NSCc3ccccc3

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: 15; 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: 240.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.374; 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 · 3239