Molecule card · MolClass #23332

5015

5015: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 23332
InChIKey: UIIAELWWMHGQNR-RYUDHWBXSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CC(=O)NC(CCCNC(=N)N)C1(=O))C(=O)c2nccs2
Standard InChI: InChI=1S/C19H30N10O4S/c20-18(21)25-5-1-3-11(15(32)16-24-7-8-34-16)27-13(30)9-29-10-14(31)28-12(17(29)33)4-2-6-26-19(22)23/h7-8,11-12H,1-6,9-10H2,(H,27,30)(H,28,31)(H4,20,21,25)(H4,22,23,26)/t11-,12-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN[CH]C2

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.

4545#22886

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 260.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.495; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 5015