Molecule card · MolClass #23285

4965

4965: 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: 23285
InChIKey: ZMFLEXYDURICTN-DQTVCYTJSA-N
Canonical SMILES: NC(N)=NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)C(N)Cc3ccc(F)cc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C26H33FN8O4S/c27-16-5-3-15(4-6-16)12-18(28)25(39)34-13-17-7-8-20(35(17)21(36)14-34)23(38)33-19(2-1-9-32-26(29)30)22(37)24-31-10-11-40-24/h3-6,10-11,17-20H,1-2,7-9,12-14,28H2,(H,33,38)(H4,29,30,32)/t17-,18-,19?,20-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2

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.

945#19434
946#19435
959#19448
965#19454
966#19455
992#19481
1001#19490
1586#20060
2487#20928
2903#21322
2905#21324
3996#22361

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 218.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.867; 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 · 4965