Molecule card · MolClass #21580

3162

3162: 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: 21580
InChIKey: FCMJCLRRDCLSRK-INIZCTEOSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))C(=O)c2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C22H27N7O4S/c23-22(24)26-8-4-7-16(19(32)20-25-9-12-34-20)27-17(30)13-28-10-11-29(14-18(28)31)21(33)15-5-2-1-3-6-15/h1-3,5-6,9,12,16H,4,7-8,10-11,13-14H2,(H,27,30)(H4,23,24,26)/t16-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN([CH]c3ccccc3)CC2

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.

1523#20007
4543#22884

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; 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: 189.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.163; 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 · 3162