Structure of molecule 22101

Molecule card · MolClass #22101

3715

3715: 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
22101
InChIKey
MUMCWVUMSDUFCR-MFKMUULPSA-N
Canonical SMILES
CC(N)C(=O)N2CCCC2(C(=O)NCc1cccc(c1)Cl)
Standard InChI
InChI=1S/C15H20ClN3O2/c1-10(17)15(21)19-7-3-6-13(19)14(20)18-9-11-4-2-5-12(16)8-11/h2,4-5,8,10,13H,3,6-7,9,17H2,1H3,(H,18,20)/t10-,13+/m1/s1
Stored Murcko scaffold
[N]1CCCC1[CH]NCc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
75.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
309.792 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.387
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 · 3715