Molecule card · MolClass #22454

4095

4095: 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: 22454
InChIKey: JSMHBBVRPWBLOR-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c4ccc(c2ccc(cc2(C(=O)Nc1ccc(cc1)C(=N)N))c3cscc3(CN=[N+]=[N-]))c(c4)C(=O)O
Standard InChI: InChI=1S/C31H29N7O4S/c1-17(2)13-35-29(39)20-6-10-24(26(12-20)31(41)42)23-9-5-19(27-16-43-15-21(27)14-36-38-34)11-25(23)30(40)37-22-7-3-18(4-8-22)28(32)33/h3-12,15-17H,13-14H2,1-2H3,(H3,32,33)(H,35,39)(H,37,40)(H,41,42)
Stored Murcko scaffold: s1ccc(c1)-c2ccc(-c3ccccc3)c([CH]Nc4ccccc4)c2

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.

3503#21902
3504#21903
3509#21908
3514#21913

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 595.674 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.571; 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 · 4095