Molecule card · MolClass #22498

4141

4141: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22498
InChIKey: DSURQAVHZVYWOE-NVXWUHKLSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCC2CNC(N)=NC2(C))
Standard InChI: InChI=1S/C21H29N7O2/c1-14-10-25-19(23-9-8-16-6-4-3-5-7-16)20(30)28(14)13-18(29)24-11-17-12-26-21(22)27-15(17)2/h3-7,10,15,17H,8-9,11-13H2,1-2H3,(H,23,25)(H,24,29)(H3,22,26,27)/t15-,17-/m1/s1
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCC3CN=CNC3

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.

4713#23046

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.805; 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 · 4141