Molecule card · MolClass #19773

1284

1284: 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: 19773
InChIKey: ISXOSYWWNMPFCC-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(N)nc(C)c3(CNC(=O)CN2C(C)=CN=C(NCCc1ccccc1)C2(=O))
Standard InChI: InChI=1S/C23H28N6O2/c1-15-11-20(24)28-17(3)19(15)13-26-21(30)14-29-16(2)12-27-22(23(29)31)25-10-9-18-7-5-4-6-8-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H2,24,28)(H,25,27)(H,26,30)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CN=C([CH]2)NCCc3ccccc3

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.

104#18623
1271#19760
1293#19782
1325#19814
1339#19828
1341#19830
1351#19840
1355#19844
1364#19853
2690#21119
4873#23198

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.969; 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 · 1284