Structure of molecule 21051

Molecule card · MolClass #21051

2620

2620: 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
21051
InChIKey
MECCFJNOAIXQAY-UHFFFAOYSA-N
Canonical SMILES
CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2)NC(=O)c3ccccc3
Standard InChI
InChI=1S/C25H26N6O3/c1-16(17-7-11-20(12-8-17)30-24(33)19-5-3-2-4-6-19)29-22(32)15-28-25(34)31-21-13-9-18(10-14-21)23(26)27/h2-14,16H,15H2,1H3,(H3,26,27)(H,29,32)(H,30,33)(H2,28,31,34)
Stored Murcko scaffold
c1ccc(cc1)[CH]Nc2ccc(cc2)CN[CH]CN[CH]Nc3ccccc3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
149.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
458.513 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.905
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 · 2620