Molecule card · MolClass #21372

2953

2953: 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: 21372
InChIKey: NKIYBUFLKCGVNM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(C)CN(C1CCN(CC1)C(C)=N)c4ccc5nc(C)n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C32H39N7O2/c1-20(32(40)41-4)18-39(27-11-13-37(14-12-27)21(2)33)28-9-10-29-30(17-28)38(22(3)36-29)19-23-5-6-24-7-8-25(31(34)35)16-26(24)15-23/h5-10,15-17,20,27,33H,11-14,18-19H2,1-4H3,(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
2954#21373
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: 10; 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: 6.2; 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 · 2953