Structure of molecule 20499

Molecule card · MolClass #20499

2028

2028: 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
20499
InChIKey
YNTDJVDACAMARL-RSEQLOHWSA-N
Canonical SMILES
Cn4c5ccccc5(nc4(C(=O)C(CCCNC(=N)N)NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3))
Standard InChI
InChI=1S/C31H38N8O4/c1-37-24-12-6-5-10-22(24)35-29(37)28(42)23(11-7-17-34-31(32)33)36-30(43)25-15-14-21-18-38(19-27(41)39(21)25)26(40)16-13-20-8-3-2-4-9-20/h2-6,8-10,12,21,23,25H,7,11,13-19H2,1H3,(H,36,43)(H4,32,33,34)/t21-,23-,25-/m0/s1
Stored Murcko scaffold
n1c([CH]CN[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2)[nH]c5ccccc15

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
166.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
586.686 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.871
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 · 2028