Molecule card · MolClass #23025

4692

4692: 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: 23025
InChIKey: XPAHBZCRFFKYLP-QGZVFWFLSA-N
Canonical SMILES: CC(C)CC(NC(=O)c1ccc(Cl)s1)C(=O)Nc2ccc(cc2)N3C=CC=CC3(=O)
Standard InChI: InChI=1S/C22H22ClN3O3S/c1-14(2)13-17(25-22(29)18-10-11-19(23)30-18)21(28)24-15-6-8-16(9-7-15)26-12-4-3-5-20(26)27/h3-12,14,17H,13H2,1-2H3,(H,24,28)(H,25,29)/t17-/m1/s1
Stored Murcko scaffold: s1cccc1[CH]NC[CH]Nc2ccc(cc2)N3C=CC=C[CH]3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.948 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.008; 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 · 4692