Structure of molecule 23188

Molecule card · MolClass #23188

4863

4863: 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
23188
InChIKey
AXZMLQRFBDPEMG-UHFFFAOYSA-N
Canonical SMILES
CS(=O)(=O)Nc1cccc(c1)C4=C(N=C(NCCc2ccccc2)C(=O)N4(CC(=O)NCc3ccc(cc3)C(=N)N))Cl
Standard InChI
InChI=1S/C29H30ClN7O4S/c1-42(40,41)36-23-9-5-8-22(16-23)25-26(30)35-28(33-15-14-19-6-3-2-4-7-19)29(39)37(25)18-24(38)34-17-20-10-12-21(13-11-20)27(31)32/h2-13,16,36H,14-15,17-18H2,1H3,(H3,31,32)(H,33,35)(H,34,38)
Stored Murcko scaffold
N=1C=C(c2ccccc2)N([CH]C1NCCc3ccccc3)C[CH]NCc4ccccc4

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
178.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
608.113 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.071
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 · 4863