Structure of molecule 22006

Molecule card · MolClass #22006

3613

3613: 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
22006
InChIKey
XQFMBZRIUOBSRN-KRWDZBQOSA-N
Canonical SMILES
NC(=N)c1ccc(cc1)CNC(=O)CCN3C(=O)C(CSc2ccccc23)NC(=O)CCC(=O)O
Standard InChI
InChI=1S/C24H27N5O5S/c25-23(26)16-7-5-15(6-8-16)13-27-20(30)11-12-29-18-3-1-2-4-19(18)35-14-17(24(29)34)28-21(31)9-10-22(32)33/h1-8,17H,9-14H2,(H3,25,26)(H,27,30)(H,28,31)(H,32,33)/t17-/m0/s1
Stored Murcko scaffold
S1c2ccccc2N([CH]CC1)CC[CH]NCc3ccccc3

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
190.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
497.569 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.609
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 · 3613