Molecule card · MolClass #18702

186

186: 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: 18702
InChIKey: PYTGVMNMEXWEOU-SAGWHXFDSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCN3CCC(N)(Cc1ccccc1)CN23)C(=O)C(=O)NCCc4ccccc4
Standard InChI: InChI=1S/C30H42N8O3/c31-29(32)35-16-7-12-24(26(39)28(41)34-17-13-22-8-3-1-4-9-22)36-27(40)25-14-18-37-19-15-30(33,21-38(25)37)20-23-10-5-2-6-11-23/h1-6,8-11,24-25H,7,12-21,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t24-,25-,30+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCN[CH][CH]CN[CH]C2N3N(CC2)CCC(Cc4ccccc4)C3

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.

192#18708
3957#22323

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.707 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.208; 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 · 186