Structure of molecule 21003

Molecule card · MolClass #21003

2570

2570: 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
21003
InChIKey
IRSGJYQJVWYIOI-QFIPXVFZSA-N
Canonical SMILES
C[n+]1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC4CCN(Cc3cccc(c3)C(=N)N)C4(=O)
Standard InChI
InChI=1S/C24H26N5O3S/c1-28-12-9-19(10-13-28)18-5-7-21(8-6-18)33(31,32)27-22-11-14-29(24(22)30)16-17-3-2-4-20(15-17)23(25)26/h2-10,12-13,15,22,27H,11,14,16H2,1H3,(H3,25,26)/q+1/t22-/m0/s1
Stored Murcko scaffold
S(NC1[CH]N(Cc2ccccc2)CC1)c3ccc(cc3)-c4cc[nH+]cc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
128.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
464.562 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.514
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 · 2570