Molecule card · MolClass #22098

3712

3712: 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: 22098
InChIKey: IBHNCZUUOXCFBP-UHFFFAOYSA-N
Canonical SMILES: CN(C)Cc6nccn6(c1ccc(cc1)N4CCc5c(nn(c2cccc(c2)C3=NNC(=O)N3)c5(C4(=O)))C(F)(F)F)
Standard InChI: InChI=1S/C27H24F3N9O2/c1-36(2)15-21-31-11-13-37(21)17-6-8-18(9-7-17)38-12-10-20-22(25(38)40)39(35-23(20)27(28,29)30)19-5-3-4-16(14-19)24-32-26(41)34-33-24/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,32,33,34,41)
Stored Murcko scaffold: n1ccn(c1)-c2ccc(cc2)N3[CH]c4c(cnn4-c5cccc(c5)C6=NN[CH]N6)CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 112.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.578; 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 · 3712