Molecule card · MolClass #23004

4670

4670: 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: 23004
InChIKey: YUCGTLKDDXAKDW-SWGGERRBSA-N
Canonical SMILES: CN4C(=O)CC(c1cccnc1)C4(C(=O)N3CCCC3(C(=O)NCC2CCC(N)CC2))
Standard InChI: InChI=1S/C23H33N5O3/c1-27-20(29)12-18(16-4-2-10-25-14-16)21(27)23(31)28-11-3-5-19(28)22(30)26-13-15-6-8-17(24)9-7-15/h2,4,10,14-15,17-19,21H,3,5-9,11-13,24H2,1H3,(H,26,30)/t15?,17?,18-,19-,21+/m0/s1
Stored Murcko scaffold: n1cccc(c1)C2C[CH][N]C2[CH]N3CCCC3[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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.129; 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 · 4670