Molecule card · MolClass #21322

2903

2903: 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: 21322
InChIKey: OFNBWUOTBUVGEV-FKBYEOEOSA-N
Canonical SMILES: Cc4nc(C(=O)C(CCCN=C(N)N)NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3)sc4(CCO)
Standard InChI: InChI=1S/C29H39N7O5S/c1-18-23(13-15-37)42-28(33-18)26(40)21(8-5-14-32-29(30)31)34-27(41)22-11-10-20-16-35(17-25(39)36(20)22)24(38)12-9-19-6-3-2-4-7-19/h2-4,6-7,20-22,37H,5,8-17H2,1H3,(H,34,41)(H4,30,31,32)/t20-,21-,22-/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
2905#21324
3996#22361
4965#23285

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 212.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 597.731 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.675; 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 · 2903