Molecule card · MolClass #19646

1157

1157: 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: 19646
InChIKey: VGDROPDTBCAHKM-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)C(=O)N(CCC(N)=O)Cc2ccoc2)OCCCON=C(N)N
Standard InChI: InChI=1S/C20H27N5O5/c1-14-9-16(11-17(10-14)29-6-2-7-30-24-20(22)23)19(27)25(5-3-18(21)26)12-15-4-8-28-13-15/h4,8-11,13H,2-3,5-7,12H2,1H3,(H2,21,26)(H4,22,23,24)
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
2652#21082
2663#21093
2721#21149
3229#21643
4069#22428

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.019; 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 · 1157