Structure of molecule 19686

Molecule card · MolClass #19686

1197

1197: 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
19686
InChIKey
MAOAARIQBMMVDV-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCCc2ccccc2Cl)=NC(=C4(c3ccccc3))Cl
Standard InChI
InChI=1S/C28H26Cl2N6O2/c29-22-9-5-4-6-19(22)14-15-33-27-28(38)36(24(25(30)35-27)20-7-2-1-3-8-20)17-23(37)34-16-18-10-12-21(13-11-18)26(31)32/h1-13H,14-17H2,(H3,31,32)(H,33,35)(H,34,37)
Stored Murcko scaffold
N=1C=C(c2ccccc2)N([CH]C1NCCc3ccccc3)C[CH]NCc4ccccc4

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
123.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
549.452 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.453
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 · 1197