Molecule card · MolClass #21373

2954

2954: 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: 21373
InChIKey: DCMAFNXBSDZERX-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CCCN(C1CCN(CC1)C(C)=N)c4ccc5nc(C)n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C32H39N7O2/c1-21(33)37-15-12-27(13-16-37)38(14-4-5-31(40)41-3)28-10-11-29-30(19-28)39(22(2)36-29)20-23-6-7-24-8-9-25(32(34)35)18-26(24)17-23/h6-11,17-19,27,33H,4-5,12-16,20H2,1-3H3,(H3,34,35)
Stored Murcko scaffold: n1cn(c2cc(ccc12)NC3CCNCC3)Cc4ccc5ccccc5c4

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.

1606#20080
1629#20103
1673#20147
2953#21372
2992#21411

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 553.699 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.265; 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 · 2954