Structure of molecule 21489

Molecule card · MolClass #21489

3070

3070: 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
21489
InChIKey
DLHYQNXCNZFAHS-DRNWNIILSA-N
Canonical SMILES
CCOC(=O)C(CC(C)C)NC(=O)NNC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)c2nccs2
Standard InChI
InChI=1S/C32H49N9O6S/c1-6-47-30(45)24(17-19(2)3)38-32(46)41-40-23(18-21-11-8-7-9-12-21)27(43)39-25(20(4)5)28(44)37-22(13-10-14-36-31(33)34)26(42)29-35-15-16-48-29/h7-9,11-12,15-16,19-20,22-25,40H,6,10,13-14,17-18H2,1-5H3,(H,37,44)(H,39,43)(H4,33,34,36)(H2,38,41,46)/t22-,23-,24?,25-/m0/s1
Stored Murcko scaffold
n1ccsc1[CH]CN[CH]CN[CH]CCc2ccccc2

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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
8
CDK 2.12 · 2026-08-19
Rotatable bonds
26
CDK 2.12 · 2026-08-19
Topological polar surface area
257.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
687.855 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.301
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 · 3070