Structure of molecule 21419

Molecule card · MolClass #21419

3000

3000: 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
21419
InChIKey
YUKVIEGEWGDWPM-UHFFFAOYSA-N
Canonical SMILES
CCN(C)Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl
Standard InChI
InChI=1S/C23H22Cl2N4O2/c1-3-29(2)14-15-4-6-16(7-5-15)22(30)27-20-10-8-17(24)12-19(20)23(31)28-21-11-9-18(25)13-26-21/h4-13H,3,14H2,1-2H3,(H,27,30)(H,26,28,31)
Stored Murcko scaffold
n1ccccc1N[CH]c2ccccc2N[CH]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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
74.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
457.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.287
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 · 3000