Structure of molecule 23296

Molecule card · MolClass #23296

4976

4976: 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
23296
InChIKey
JNPJLUMJGJWVKP-QLSBTUPBSA-N
Canonical SMILES
CC4(C)(C3CCC4(CCS(=O)(=O)NC(Cc1cccc(c1)C(=N)N)C(=O)N2CCN(CC2)S(C)(=O)=O)(C(=O)C3))
Standard InChI
InChI=1S/C26H39N5O6S2/c1-25(2)20-7-8-26(25,22(32)17-20)9-14-39(36,37)29-21(16-18-5-4-6-19(15-18)23(27)28)24(33)30-10-12-31(13-11-30)38(3,34)35/h4-6,15,20-21,29H,7-14,16-17H2,1-3H3,(H3,27,28)/t20?,21-,26?/m1/s1
Stored Murcko scaffold
S(NC([CH]N1CCNCC1)Cc2ccccc2)CCC34[CH]CC(CC3)C4

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
187.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
581.751 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.337
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 · 4976