Structure of molecule 21899

Molecule card · MolClass #21899

3500

3500: 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
21899
InChIKey
FHNQZDABTSHEEZ-RUZDIDTESA-N
Canonical SMILES
COC(=O)CCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)NC(=O)CCN
Standard InChI
InChI=1S/C29H40N6O6S/c1-41-27(37)10-3-5-20-12-15-35(16-13-20)29(38)25(18-21-6-2-7-22(17-21)28(31)32)34-42(39,40)24-9-4-8-23(19-24)33-26(36)11-14-30/h2,4,6-9,17,19-20,25,34H,3,5,10-16,18,30H2,1H3,(H3,31,32)(H,33,36)/t25-/m1/s1
Stored Murcko scaffold
S(NC([CH]N1CCCCC1)Cc2ccccc2)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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
206.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
600.732 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.6
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 · 3500