Molecule card · MolClass #19907

1418

1418: 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: 19907
InChIKey: ASNCUJROIVRVPI-OALUTQOASA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCCN2(C(=O)CCCc1ccccc1))C(=O)c3nccs3
Standard InChI: InChI=1S/C24H32N6O3S/c25-24(26)28-13-5-10-18(21(32)23-27-14-16-34-23)29-22(33)19-11-6-15-30(19)20(31)12-4-9-17-7-2-1-3-8-17/h1-3,7-8,14,16,18-19H,4-6,9-13,15H2,(H,29,33)(H4,25,26,28)/t18-,19-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N([CH]CCCc3ccccc3)CCC2

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.

1390#19879
1393#19882
1406#19895

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 169.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.892; 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 · 1418