Molecule card · MolClass #21396

2977

2977: 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: 21396
InChIKey: QZSLXLIHMHHPBJ-PDQYLBCOSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))C(=O)c4nc3ccccc3s4
Standard InChI: InChI=1S/C29H41N7O5S/c30-29(31)32-14-6-11-20(25(39)27-35-19-10-4-5-13-23(19)42-27)34-26(40)22-12-7-15-36(22)28(41)21(33-17-24(37)38)16-18-8-2-1-3-9-18/h4-5,10,13,18,20-22,33H,1-3,6-9,11-12,14-17H2,(H,34,40)(H,37,38)(H4,30,31,32)/t20?,21-,22+/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]CCC4CCCCC4)CCC3

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.

2869#21291
3001#21420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 218.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 599.747 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.792; 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 · 2977