Molecule card · MolClass #23254

4932

4932: 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: 23254
InChIKey: BABFXZTUINNAIF-HXUWFJFHSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n4nc(c3CCN(C(=O)c34)c5ccc(cc5(F))c7ccccc7(CN6CCC(O)C6))C(F)(F)F
Standard InChI: InChI=1S/C31H26F4N6O3/c32-24-13-17(21-4-2-1-3-18(21)15-39-11-9-20(42)16-39)5-7-25(24)40-12-10-22-27(30(40)43)41(37-28(22)31(33,34)35)19-6-8-26-23(14-19)29(36)38-44-26/h1-8,13-14,20,42H,9-12,15-16H2,(H2,36,38)/t20-/m1/s1
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6CN7CCCC7)CC4

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.

3022#21441
3026#21445
3042#21461
3047#21466
3060#21479
5027#23344

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 606.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.157; 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 · 4932