Molecule card · MolClass #22349

3984

3984: 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: 22349
InChIKey: CLSSHVGPNXYUIX-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)c1cccc(c1)Oc2cc(cc(n2)Oc3cccc(c3)C(=N)N)C(=O)O
Standard InChI: InChI=1S/C22H20N4O5/c1-26(2)21(27)14-6-4-8-17(10-14)31-19-12-15(22(28)29)11-18(25-19)30-16-7-3-5-13(9-16)20(23)24/h3-12H,1-2H3,(H3,23,24)(H,28,29)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3ccccc3

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.

387#18900
413#18926
415#18928
436#18949
442#18955
443#18956
447#18960
448#18961
452#18965
456#18969
472#18985
479#18992
491#19003
500#19012
618#19128
660#19170
663#19173
664#19174
671#19181
677#19187

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.96; 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 · 3984