Molecule card · MolClass #22146

3771

3771: 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: 22146
InChIKey: KZONBYHVLBPYJT-UHFFFAOYSA-N
Canonical SMILES: CCc2ccc(CCNC1=NC=C(C)N(CC(=O)NCCONC(=N)N)C1(=O))cc2
Standard InChI: InChI=1S/C20H29N7O3/c1-3-15-4-6-16(7-5-15)8-9-24-18-19(29)27(14(2)12-25-18)13-17(28)23-10-11-30-26-20(21)22/h4-7,12H,3,8-11,13H2,1-2H3,(H,23,28)(H,24,25)(H4,21,22,26)
Stored Murcko scaffold: n1ccnc(c1)NCCc2ccccc2

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.

2959#21378
3760#22138
3761#22139
3762#22140
3765#22143
3767#22144
3773#22148
4763#23092
4764#23093
5075#23390

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.619; 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 · 3771