Molecule card · MolClass #21258

2831

2831: 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: 21258
InChIKey: VOVNUTQRVFKNQH-IBGZPJMESA-N
Canonical SMILES: NC(=N)N1CCC(CC1)CC(=O)CN3CCCCC(NS(=O)(=O)c2ccccc2)C3(=O)
Standard InChI: InChI=1S/C21H31N5O4S/c22-21(23)25-12-9-16(10-13-25)14-17(27)15-26-11-5-4-8-19(20(26)28)24-31(29,30)18-6-2-1-3-7-18/h1-3,6-7,16,19,24H,4-5,8-15H2,(H3,22,23)/t19-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]CC2CCNCC2)CCCC1)c3ccccc3

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.

1497#19984
2858#21281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.569 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.086; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2831