Molecule card · MolClass #21942

3543

3543: 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: 21942
InChIKey: HCCRRLVJBLDSLL-BBWFWOEESA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C2CCCN2)C(=O)CCl
Standard InChI: InChI=1S/C21H31ClN6O3/c22-13-18(29)15(8-4-11-26-21(23)24)27-20(31)17(12-14-6-2-1-3-7-14)28-19(30)16-9-5-10-25-16/h1-3,6-7,15-17,25H,4-5,8-13H2,(H,27,31)(H,28,30)(H4,23,24,26)/t15-,16+,17-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCN[CH]C2NCCC2

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.

No other molecules currently have this stored scaffold.

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.963 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.058; 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 · 3543