Molecule card · MolClass #21451

3032

3032: 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: 21451
InChIKey: ZLWKYTCVHLWEOJ-CQSZACIVSA-N
Canonical SMILES: CC(NCC(=O)O)C(=O)NC1(Cc2ccccc2(C1))C(=O)NCc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C23H27N5O4/c1-14(26-13-19(29)30)21(31)28-23(10-17-4-2-3-5-18(17)11-23)22(32)27-12-15-6-8-16(9-7-15)20(24)25/h2-9,14,26H,10-13H2,1H3,(H3,24,25)(H,27,32)(H,28,31)(H,29,30)/t14-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2Cc3ccccc3C2

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.

1877#20351
1882#20356
1894#20365
1895#20366
3064#21483
3289#21701
4580#22920
4727#23059

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.266; 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 · 3032