Molecule card · MolClass #21149

2721

2721: 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: 21149
InChIKey: NXCAYZCMSBBPEB-UHFFFAOYSA-N
Canonical SMILES: CCCN(Cc1ccoc1)C(=O)c2cc(C)cc(c2)OCCCON=C(N)N
Standard InChI: InChI=1S/C20H28N4O4/c1-3-6-24(13-16-5-9-26-14-16)19(25)17-10-15(2)11-18(12-17)27-7-4-8-28-23-20(21)22/h5,9-12,14H,3-4,6-8,13H2,1-2H3,(H4,21,22,23)
Stored Murcko scaffold: [N]([CH]c1ccccc1)Cc2cocc2

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.

1114#19603
1123#19612
1157#19646
2652#21082
2663#21093
3229#21643
4069#22428

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.988; 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 · 2721