Molecule card · MolClass #23389

5073

5073: 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: 23389
InChIKey: XTWWNKNLOIVLSM-UHFFFAOYSA-N
Canonical SMILES: CN(C)Cc6ccccc6(c1ccc(cc1)N4CCc5c(nn(c2cccc(c2)C3=NNC(=O)N3)c5(C4(=O)))C(F)(F)F)
Standard InChI: InChI=1S/C30H26F3N7O2/c1-38(2)17-20-6-3-4-9-23(20)18-10-12-21(13-11-18)39-15-14-24-25(28(39)41)40(37-26(24)30(31,32)33)22-8-5-7-19(16-22)27-34-29(42)36-35-27/h3-13,16H,14-15,17H2,1-2H3,(H2,34,35,36,42)
Stored Murcko scaffold: n1cc2c([CH]N(c3ccc(cc3)-c4ccccc4)CC2)n1-c5cccc(c5)C6=NN[CH]N6

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.

4424#22771

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 573.569 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.698; 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 · 5073